1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide

C95H100ClF3N8O13 — CID 158103648

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CCO.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2n1CC(O)CO.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccccc4)CCCCC3)ccc2[nH]1.O=C(Nc1cc2[nH]ccc2cc1Cl)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H30N2O5.C25H25F3N2O4.C25H30N2O.C19H15ClN2O3/c1-25(2,3)23-11-16-10-18(5-6-20(16)28(23)13-19(30)14-29)27-24(31)26(8-9-26)17-4-7-21-22(12-17)33-15-32-21;1-23(2,3)21-11-14-10-17(16(26)13-18(14)30(21)8-9-31)29-22(32)24(6-7-24)15-4-5-19-20(12-15)34-25(27,28)33-19;1-24(2,3)22-17-18-16-20(12-13-21(18)27-22)26-23(28)25(14-8-5-9-15-25)19-10-6-4-7-11-19;20-13-7-11-3-6-21-14(11)9-15(13)22-18(23)19(4-5-19)12-1-2-16-17(8-12)25-10-24-16/h4-7,10-12,19,29-30H,8-9,13-15H2,1-3H3,(H,27,31);4-5,10-13,31H,6-9H2,1-3H3,(H,29,32);4,6-7,10-13,16-17,27H,5,8-9,14-15H2,1-3H3,(H,26,28);1-3,6-9,21H,4-5,10H2,(H,22,23)
InChIKeyFPOMIQVHHFDZFK-UHFFFAOYSA-N
MW1654.33 g/mol
LogP19.28
Rot. Bonds17

About 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide (PubChem CID 158103648) has the molecular formula C95H100ClF3N8O13 and a molecular weight of 1654.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide
PubChem CID158103648
Molecular FormulaC95H100ClF3N8O13
Molecular Weight1654.33 g/mol
Exact Mass1652.71
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CCO.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2n1CC(O)CO.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccccc4)CCCCC3)ccc2[nH]1.O=C(Nc1cc2[nH]ccc2cc1Cl)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H30N2O5.C25H25F3N2O4.C25H30N2O.C19H15ClN2O3/c1-25(2,3)23-11-16-10-18(5-6-20(16)28(23)13-19(30)14-29)27-24(31)26(8-9-26)17-4-7-21-22(12-17)33-15-32-21;1-23(2,3)21-11-14-10-17(16(26)13-18(14)30(21)8-9-31)29-22(32)24(6-7-24)15-4-5-19-20(12-15)34-25(27,28)33-19;1-24(2,3)22-17-18-16-20(12-13-21(18)27-22)26-23(28)25(14-8-5-9-15-25)19-10-6-4-7-11-19;20-13-7-11-3-6-21-14(11)9-15(13)22-18(23)19(4-5-19)12-1-2-16-17(8-12)25-10-24-16/h4-7,10-12,19,29-30H,8-9,13-15H2,1-3H3,(H,27,31);4-5,10-13,31H,6-9H2,1-3H3,(H,29,32);4,6-7,10-13,16-17,27H,5,8-9,14-15H2,1-3H3,(H,26,28);1-3,6-9,21H,4-5,10H2,(H,22,23)
InChIKeyFPOMIQVHHFDZFK-UHFFFAOYSA-N
XLogP19.28
TPSA273.91 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001654.33
LogP ≤ 519.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide (CID 158103648) is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CCO.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2n1CC(O)CO.CC(C)(C)c1cc2cc(NC(=O)C3(c4ccccc4)CCCCC3)ccc2[nH]1.O=C(Nc1cc2[nH]ccc2cc1Cl)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide?
The InChIKey is FPOMIQVHHFDZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5.C25H25F3N2O4.C25H30N2O.C19H15ClN2O3/c1-25(2,3)23-11-16-10-18(5-6-20(16)28(23)13-19(30)14-29)27-24(31)26(8-9-26)17-4-7-21-22(12-17)33-15-32-21;1-23(2,3)21-11-14-10-17(16(26)13-18(14)30(21)8-9-31)29-22(32)24(6-7-24)15-4-5-19-20(12-15)34-25(27,28)33-19;1-24(2,3)22-17-18-16-20(12-13-21(18)27-22)26-23(28)25(14-8-5-9-15-25)19-10-6-4-7-11-19;20-13-7-11-3-6-21-14(11)9-15(13)22-18(23)19(4-5-19)12-1-2-16-17(8-12)25-10-24-16/h4-7,10-12,19,29-30H,8-9,13-15H2,1-3H3,(H,27,31);4-5,10-13,31H,6-9H2,1-3H3,(H,29,32);4,6-7,10-13,16-17,27H,5,8-9,14-15H2,1-3H3,(H,26,28);1-3,6-9,21H,4-5,10H2,(H,22,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide has a molecular weight of 1654.33 g/mol, XLogP of 19.28, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(5-chloro-1H-indol-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(2-tert-butyl-1H-indol-5-yl)-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 158103648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).