methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate

C32H37N3O3 — CID 69002414

IUPACmethyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
SMILESCNCc1c(-c2ccccc2)c2ccc(C(=O)OC)cc2n1CCCCNC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C32H37N3O3/c1-22(2)23-12-14-25(15-13-23)31(36)34-18-8-9-19-35-28-20-26(32(37)38-4)16-17-27(28)30(29(35)21-33-3)24-10-6-5-7-11-24/h5-7,10-17,20,22,33H,8-9,18-19,21H2,1-4H3,(H,34,36)
InChIKeyYMKMZRPTLSAOLD-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.15
Rot. Bonds11

About methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate

methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate (PubChem CID 69002414) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
PubChem CID69002414
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Namemethyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
SMILESCNCc1c(-c2ccccc2)c2ccc(C(=O)OC)cc2n1CCCCNC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C32H37N3O3/c1-22(2)23-12-14-25(15-13-23)31(36)34-18-8-9-19-35-28-20-26(32(37)38-4)16-17-27(28)30(29(35)21-33-3)24-10-6-5-7-11-24/h5-7,10-17,20,22,33H,8-9,18-19,21H2,1-4H3,(H,34,36)
InChIKeyYMKMZRPTLSAOLD-UHFFFAOYSA-N
XLogP6.15
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.15
H-Bond Donors ≤ 52
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 methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The IUPAC name of methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate (CID 69002414) is methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate.
What is the SMILES notation for methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The canonical SMILES for methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate is CNCc1c(-c2ccccc2)c2ccc(C(=O)OC)cc2n1CCCCNC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The InChIKey is YMKMZRPTLSAOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-22(2)23-12-14-25(15-13-23)31(36)34-18-8-9-19-35-28-20-26(32(37)38-4)16-17-27(28)30(29(35)21-33-3)24-10-6-5-7-11-24/h5-7,10-17,20,22,33H,8-9,18-19,21H2,1-4H3,(H,34,36).
What are the key properties of methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylaminomethyl)-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate is sourced from PubChem (CID 69002414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).