1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide

C47H45FN4O6 — CID 91600901

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(CC4(C)CCn6c4cc4cc(NC(=O)C7(c8ccc9c(c8)OCO9)CC7)ccc46)O5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C47H45FN4O6/c1-44(2,3)39-19-26-18-33(31(48)23-32(26)50-39)51-43(54)47(13-14-47)29-6-10-36-38(22-29)58-41(57-36)24-45(4)15-16-52-34-8-7-30(17-27(34)20-40(45)52)49-42(53)46(11-12-46)28-5-9-35-37(21-28)56-25-55-35/h5-10,17-23,41,50H,11-16,24-25H2,1-4H3,(H,49,53)(H,51,54)
InChIKeyGJJJLIDZKHOODH-UHFFFAOYSA-N
MW780.90 g/mol
LogP9.48
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide (PubChem CID 91600901) has the molecular formula C47H45FN4O6 and a molecular weight of 780.90 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide
PubChem CID91600901
Molecular FormulaC47H45FN4O6
Molecular Weight780.90 g/mol
Exact Mass780.33
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(CC4(C)CCn6c4cc4cc(NC(=O)C7(c8ccc9c(c8)OCO9)CC7)ccc46)O5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C47H45FN4O6/c1-44(2,3)39-19-26-18-33(31(48)23-32(26)50-39)51-43(54)47(13-14-47)29-6-10-36-38(22-29)58-41(57-36)24-45(4)15-16-52-34-8-7-30(17-27(34)20-40(45)52)49-42(53)46(11-12-46)28-5-9-35-37(21-28)56-25-55-35/h5-10,17-23,41,50H,11-16,24-25H2,1-4H3,(H,49,53)(H,51,54)
InChIKeyGJJJLIDZKHOODH-UHFFFAOYSA-N
XLogP9.48
TPSA115.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(6-fluoro-1,1-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-7-yl)cyclopropanecarboxamide
CID 59129480
(R)-N-(1-(3-(benzyloxy)-2-hydroxypropyl)-2-(1-(benzyloxy)-2-methylpropan-2-yl)-6-fluoro-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 66662745
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-7-fluoro-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 24762495
N-[2-tert-butyl-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24762649
1-(1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-methylcyclopropyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 24762900
N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24763061
1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide
CID 24763232
N-(2-tert-butyl-1-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 24763548
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 24763630
N-[2-tert-butyl-6-fluoro-1-(oxan-4-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129160
1-(benzo[d][1,3]dioxol-5-yl)-N-(2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 59129172
1-(benzo[d][1,3]dioxol-5-yl)-N-(2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 59129180

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide (CID 91600901) is 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(CC4(C)CCn6c4cc4cc(NC(=O)C7(c8ccc9c(c8)OCO9)CC7)ccc46)O5)CC3)c(F)cc2[nH]1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide?
The InChIKey is GJJJLIDZKHOODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45FN4O6/c1-44(2,3)39-19-26-18-33(31(48)23-32(26)50-39)51-43(54)47(13-14-47)29-6-10-36-38(22-29)58-41(57-36)24-45(4)15-16-52-34-8-7-30(17-27(34)20-40(45)52)49-42(53)46(11-12-46)28-5-9-35-37(21-28)56-25-55-35/h5-10,17-23,41,50H,11-16,24-25H2,1-4H3,(H,49,53)(H,51,54).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide has a molecular weight of 780.90 g/mol, XLogP of 9.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[[5-[1-[(2-tert-butyl-6-fluoro-1H-indol-5-yl)carbamoyl]cyclopropyl]-1,3-benzodioxol-2-yl]methyl]-3-methyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91600901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).