N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide

C28H37N3O3 — CID 163824147

IUPACN-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
SMILESCCC(C)(CN)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)ccc21
InChIInChI=1S/C28H37N3O3/c1-6-27(5,16-29)17-31-21-9-8-20(13-18(21)14-24(31)26(2,3)4)30-25(34)28(11-12-28)19-7-10-22(32)23(33)15-19/h7-10,13-15,32-33H,6,11-12,16-17,29H2,1-5H3,(H,30,34)
InChIKeyNXYXKKPCVREQAR-UHFFFAOYSA-N
MW463.62 g/mol
LogP5.40
Rot. Bonds7

About N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide

N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide (PubChem CID 163824147) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
PubChem CID163824147
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
SMILESCCC(C)(CN)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)ccc21
InChIInChI=1S/C28H37N3O3/c1-6-27(5,16-29)17-31-21-9-8-20(13-18(21)14-24(31)26(2,3)4)30-25(34)28(11-12-28)19-7-10-22(32)23(33)15-19/h7-10,13-15,32-33H,6,11-12,16-17,29H2,1-5H3,(H,30,34)
InChIKeyNXYXKKPCVREQAR-UHFFFAOYSA-N
XLogP5.40
TPSA100.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

CID 89328997
CID 89328997
N-(1-acetyl-2-tert-butylindol-5-yl)-1-(3,4-diethylphenyl)cyclopropane-1-carboxamide
CID 121258485
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2-methoxyethyl)indol-5-yl]cyclopropane-1-carboxamide
CID 24763236
N-[2-tert-butyl-1-[(2S)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 59129490
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-oxopropanoic acid
CID 59129263
N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 91168974
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159884082
N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide
CID 143988831
N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129212
N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159895394
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide
CID 167278364
5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxamide
CID 71164182

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide (CID 163824147) is N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide is CCC(C)(CN)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)ccc21.
What is the InChIKey of N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is NXYXKKPCVREQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-6-27(5,16-29)17-31-21-9-8-20(13-18(21)14-24(31)26(2,3)4)30-25(34)28(11-12-28)19-7-10-22(32)23(33)15-19/h7-10,13-15,32-33H,6,11-12,16-17,29H2,1-5H3,(H,30,34).
What are the key properties of N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 5.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163824147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).