1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide

C32H44N4O3 — CID 59512519

IUPAC1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide
SMILESCOCCCn1cc(C)c2ccc(C(=O)N(C[C@@H]3CNC[C@H]3CN(C)C(=O)Cc3ccccc3)C(C)C)cc21
InChIInChI=1S/C32H44N4O3/c1-23(2)36(32(38)26-12-13-29-24(3)20-35(30(29)17-26)14-9-15-39-5)22-28-19-33-18-27(28)21-34(4)31(37)16-25-10-7-6-8-11-25/h6-8,10-13,17,20,23,27-28,33H,9,14-16,18-19,21-22H2,1-5H3/t27-,28-/m0/s1
InChIKeyYBKCWSHCCSOMRC-NSOVKSMOSA-N
MW532.73 g/mol
LogP4.37
Rot. Bonds12

About 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide

1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide (PubChem CID 59512519) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide
PubChem CID59512519
Molecular FormulaC32H44N4O3
Molecular Weight532.73 g/mol
Exact Mass532.34
IUPAC Name1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide
SMILESCOCCCn1cc(C)c2ccc(C(=O)N(C[C@@H]3CNC[C@H]3CN(C)C(=O)Cc3ccccc3)C(C)C)cc21
InChIInChI=1S/C32H44N4O3/c1-23(2)36(32(38)26-12-13-29-24(3)20-35(30(29)17-26)14-9-15-39-5)22-28-19-33-18-27(28)21-34(4)31(37)16-25-10-7-6-8-11-25/h6-8,10-13,17,20,23,27-28,33H,9,14-16,18-19,21-22H2,1-5H3/t27-,28-/m0/s1
InChIKeyYBKCWSHCCSOMRC-NSOVKSMOSA-N
XLogP4.37
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide?
The IUPAC name of 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide (CID 59512519) is 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide.
What is the SMILES notation for 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide?
The canonical SMILES for 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide is COCCCn1cc(C)c2ccc(C(=O)N(C[C@@H]3CNC[C@H]3CN(C)C(=O)Cc3ccccc3)C(C)C)cc21.
What is the InChIKey of 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide?
The InChIKey is YBKCWSHCCSOMRC-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-23(2)36(32(38)26-12-13-29-24(3)20-35(30(29)17-26)14-9-15-39-5)22-28-19-33-18-27(28)21-34(4)31(37)16-25-10-7-6-8-11-25/h6-8,10-13,17,20,23,27-28,33H,9,14-16,18-19,21-22H2,1-5H3/t27-,28-/m0/s1.
What are the key properties of 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide?
1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide has a molecular weight of 532.73 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-methyl-N-[[(3S,4S)-4-[[methyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylindole-6-carboxamide is sourced from PubChem (CID 59512519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).