N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide

C30H46N4O3 — CID 170260552

IUPACN-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide
SMILESCCCCC(NC(=O)c1[nH]c2c(c1C)C(O)CC(C)(C)C2)C(=O)NCc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C30H46N4O3/c1-8-9-10-22(27(36)31-17-20-11-13-21(14-12-20)18-32-29(3,4)5)34-28(37)26-19(2)25-23(33-26)15-30(6,7)16-24(25)35/h11-14,22,24,32-33,35H,8-10,15-18H2,1-7H3,(H,31,36)(H,34,37)
InChIKeyJDRBBABOPHXHEC-UHFFFAOYSA-N
MW510.72 g/mol
LogP4.82
Rot. Bonds10

About N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide

N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide (PubChem CID 170260552) has the molecular formula C30H46N4O3 and a molecular weight of 510.72 g/mol. Its IUPAC name is N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide
PubChem CID170260552
Molecular FormulaC30H46N4O3
Molecular Weight510.72 g/mol
Exact Mass510.36
IUPAC NameN-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide
SMILESCCCCC(NC(=O)c1[nH]c2c(c1C)C(O)CC(C)(C)C2)C(=O)NCc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C30H46N4O3/c1-8-9-10-22(27(36)31-17-20-11-13-21(14-12-20)18-32-29(3,4)5)34-28(37)26-19(2)25-23(33-26)15-30(6,7)16-24(25)35/h11-14,22,24,32-33,35H,8-10,15-18H2,1-7H3,(H,31,36)(H,34,37)
InChIKeyJDRBBABOPHXHEC-UHFFFAOYSA-N
XLogP4.82
TPSA106.25 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.72
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3,6,6-trimethyl-N-[1-oxo-1-[2-(trifluoromethyl)anilino]hexan-2-yl]-1,4,5,7-tetrahydroindole-2-carboxamide
CID 170260241
3,6,6-trimethyl-4-oxo-N-[(2S)-1-oxo-1-[(4-piperidin-1-ylphenyl)methylamino]hexan-2-yl]-5,7-dihydro-1H-indole-2-carboxamide
CID 170259668
N-[1-[(2-hydroxyphenyl)methylamino]-1-oxohexan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 170260060
N-[1-[(3-chlorophenyl)methylamino]-1-oxohexan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 170259946
3,6,6-trimethyl-N-[1-(4-methylanilino)-1-oxohexan-2-yl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 170260610
3,6,6-trimethyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]hexan-2-yl]-5,7-dihydro-1H-indole-2-carboxamide
CID 156745829
N-[1-[[cyclopropyl(phenyl)methyl]amino]-1-oxohexan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 170264245
N-[1-[2-(difluoromethyl)anilino]-1-oxohexan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 156745828
N-[1-[[6-(2-aminoethoxy)-3-pyridinyl]amino]-1-oxohexan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 170259994
methyl 2-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carbonyl)amino]hexanoate
CID 156745807
N-[[4-(chloromethyl)phenyl]methyl]-2-ethylhexanamide
CID 107233438
N-[[4-(difluoromethoxy)phenyl]methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 43018488

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide?
The IUPAC name of N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide (CID 170260552) is N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide.
What is the SMILES notation for N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide?
The canonical SMILES for N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide is CCCCC(NC(=O)c1[nH]c2c(c1C)C(O)CC(C)(C)C2)C(=O)NCc1ccc(CNC(C)(C)C)cc1.
What is the InChIKey of N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide?
The InChIKey is JDRBBABOPHXHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O3/c1-8-9-10-22(27(36)31-17-20-11-13-21(14-12-20)18-32-29(3,4)5)34-28(37)26-19(2)25-23(33-26)15-30(6,7)16-24(25)35/h11-14,22,24,32-33,35H,8-10,15-18H2,1-7H3,(H,31,36)(H,34,37).
What are the key properties of N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide?
N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide has a molecular weight of 510.72 g/mol, XLogP of 4.82, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[(tert-butylamino)methyl]phenyl]methylamino]-1-oxohexan-2-yl]-4-hydroxy-3,6,6-trimethyl-1,4,5,7-tetrahydroindole-2-carboxamide is sourced from PubChem (CID 170260552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).