[2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate

C30H33N3O3 — CID 21270115

IUPAC[2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate
SMILESCCN(CC)CCCCNC(=O)c1c(OC(=O)c2ccccc2)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C30H33N3O3/c1-3-32(4-2)22-14-13-21-31-29(34)27-28(36-30(35)23-15-7-5-8-16-23)25-19-11-12-20-26(25)33(27)24-17-9-6-10-18-24/h5-12,15-20H,3-4,13-14,21-22H2,1-2H3,(H,31,34)
InChIKeyCSDRJPNMMPXGGP-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.70
Rot. Bonds11

About [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate

[2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate (PubChem CID 21270115) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate.

Molecular Properties

Compound Name[2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate
PubChem CID21270115
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name[2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate
SMILESCCN(CC)CCCCNC(=O)c1c(OC(=O)c2ccccc2)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C30H33N3O3/c1-3-32(4-2)22-14-13-21-31-29(34)27-28(36-30(35)23-15-7-5-8-16-23)25-19-11-12-20-26(25)33(27)24-17-9-6-10-18-24/h5-12,15-20H,3-4,13-14,21-22H2,1-2H3,(H,31,34)
InChIKeyCSDRJPNMMPXGGP-UHFFFAOYSA-N
XLogP5.70
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.70
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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Related Compounds

[2-[3-(diethylamino)propylcarbamoyl]-1-phenylindol-3-yl] acetate
CID 13344650
2-chloro-N-[2-(diethylamino)ethyl]-1-phenylindole-3-carboxamide
CID 76852576
1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
CID 110497326
N-[5-(diethylamino)pentyl]naphthalene-1-carboxamide
CID 110440172
[1-(4-chlorophenyl)-2-[2-(dimethylamino)ethylcarbamoyl]indol-3-yl] 2,2-dimethylpropanoate
CID 15617959
[2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-1-(4-methoxyphenyl)indol-3-yl] 2,2-dimethylpropanoate
CID 15617963
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
1-benzyl-N-[3-(diethylamino)propyl]-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54685643
2-[4-(diethylamino)butylamino]-1-phenylethanone
CID 82101197
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
N-[4-(diethylamino)butyl]-2-phenoxyacetamide
CID 110442217
5-chloro-N-[4-(diethylamino)butyl]-1-ethyl-3-methylindole-2-carboxamide
CID 110497733

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate?
The IUPAC name of [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate (CID 21270115) is [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate.
What is the SMILES notation for [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate?
The canonical SMILES for [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate is CCN(CC)CCCCNC(=O)c1c(OC(=O)c2ccccc2)c2ccccc2n1-c1ccccc1.
What is the InChIKey of [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate?
The InChIKey is CSDRJPNMMPXGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-3-32(4-2)22-14-13-21-31-29(34)27-28(36-30(35)23-15-7-5-8-16-23)25-19-11-12-20-26(25)33(27)24-17-9-6-10-18-24/h5-12,15-20H,3-4,13-14,21-22H2,1-2H3,(H,31,34).
What are the key properties of [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate?
[2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate has a molecular weight of 483.61 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)butylcarbamoyl]-1-phenylindol-3-yl] benzoate is sourced from PubChem (CID 21270115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).