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

About 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

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 (PubChem CID 170259668) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	170259668
Molecular Formula	C30H42N4O3
Molecular Weight	506.69 g/mol
Exact Mass	506.33
IUPAC Name	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
SMILES	CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)NCc1ccc(N2CCCCC2)cc1
InChI	InChI=1S/C30H42N4O3/c1-5-6-10-23(28(36)31-19-21-11-13-22(14-12-21)34-15-8-7-9-16-34)33-29(37)27-20(2)26-24(32-27)17-30(3,4)18-25(26)35/h11-14,23,32H,5-10,15-19H2,1-4H3,(H,31,36)(H,33,37)/t23-/m0/s1
InChIKey	URCHYRZAXXALGP-QHCPKHFHSA-N
XLogP	5.07
TPSA	94.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)NCc1ccc(N2CCCCC2)cc1.

What is the InChIKey of 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?

The InChIKey is URCHYRZAXXALGP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-5-6-10-23(28(36)31-19-21-11-13-22(14-12-21)34-15-8-7-9-16-34)33-29(37)27-20(2)26-24(32-27)17-30(3,4)18-25(26)35/h11-14,23,32H,5-10,15-19H2,1-4H3,(H,31,36)(H,33,37)/t23-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 506.69 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170259668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).