ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

C33H42N6O3 — CID 145020851

IUPACethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
SMILESCC.CNC(=O)n1ccc2cc(N(CCCOC)c3ccnc(NC(=O)c4ccc(C5CCNCC5)cc4)c3)ccc21
InChIInChI=1S/C31H36N6O3.C2H6/c1-32-31(39)37-18-13-25-20-26(8-9-28(25)37)36(17-3-19-40-2)27-12-16-34-29(21-27)35-30(38)24-6-4-22(5-7-24)23-10-14-33-15-11-23;1-2/h4-9,12-13,16,18,20-21,23,33H,3,10-11,14-15,17,19H2,1-2H3,(H,32,39)(H,34,35,38);1-2H3
InChIKeyMJHNFQNHYPKVOO-UHFFFAOYSA-N
MW570.74 g/mol
LogP6.14
Rot. Bonds9

About ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (PubChem CID 145020851) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.

Molecular Properties

Compound Nameethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
PubChem CID145020851
Molecular FormulaC33H42N6O3
Molecular Weight570.74 g/mol
Exact Mass570.33
IUPAC Nameethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
SMILESCC.CNC(=O)n1ccc2cc(N(CCCOC)c3ccnc(NC(=O)c4ccc(C5CCNCC5)cc4)c3)ccc21
InChIInChI=1S/C31H36N6O3.C2H6/c1-32-31(39)37-18-13-25-20-26(8-9-28(25)37)36(17-3-19-40-2)27-12-16-34-29(21-27)35-30(38)24-6-4-22(5-7-24)23-10-14-33-15-11-23;1-2/h4-9,12-13,16,18,20-21,23,33H,3,10-11,14-15,17,19H2,1-2H3,(H,32,39)(H,34,35,38);1-2H3
InChIKeyMJHNFQNHYPKVOO-UHFFFAOYSA-N
XLogP6.14
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The IUPAC name of ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (CID 145020851) is ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.
What is the SMILES notation for ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The canonical SMILES for ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is CC.CNC(=O)n1ccc2cc(N(CCCOC)c3ccnc(NC(=O)c4ccc(C5CCNCC5)cc4)c3)ccc21.
What is the InChIKey of ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The InChIKey is MJHNFQNHYPKVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3.C2H6/c1-32-31(39)37-18-13-25-20-26(8-9-28(25)37)36(17-3-19-40-2)27-12-16-34-29(21-27)35-30(38)24-6-4-22(5-7-24)23-10-14-33-15-11-23;1-2/h4-9,12-13,16,18,20-21,23,33H,3,10-11,14-15,17,19H2,1-2H3,(H,32,39)(H,34,35,38);1-2H3.
What are the key properties of ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide has a molecular weight of 570.74 g/mol, XLogP of 6.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[3-methoxypropyl-[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 145020851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).