N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

C31H34FN3O4 — CID 3320951

IUPACN-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C31H34FN3O4/c1-38-18-6-16-35(31(37)24-7-5-8-27(19-24)39-2)22-30(36)34(21-23-11-13-26(32)14-12-23)17-15-25-20-33-29-10-4-3-9-28(25)29/h3-5,7-14,19-20,33H,6,15-18,21-22H2,1-2H3
InChIKeyFPNWLEFNZYJBEQ-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.07
Rot. Bonds13

About N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 3320951) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
PubChem CID3320951
Molecular FormulaC31H34FN3O4
Molecular Weight531.63 g/mol
Exact Mass531.25
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C31H34FN3O4/c1-38-18-6-16-35(31(37)24-7-5-8-27(19-24)39-2)22-30(36)34(21-23-11-13-26(32)14-12-23)17-15-25-20-33-29-10-4-3-9-28(25)29/h3-5,7-14,19-20,33H,6,15-18,21-22H2,1-2H3
InChIKeyFPNWLEFNZYJBEQ-UHFFFAOYSA-N
XLogP5.07
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 4066836
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 42777222
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide
CID 5060614
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide
CID 4089723
3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4145730
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5035247
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42777171
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 4196541
N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 3567855
3-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 5046594
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 3396512
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 5107324

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (CID 3320951) is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?
The InChIKey is FPNWLEFNZYJBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-38-18-6-16-35(31(37)24-7-5-8-27(19-24)39-2)22-30(36)34(21-23-11-13-26(32)14-12-23)17-15-25-20-33-29-10-4-3-9-28(25)29/h3-5,7-14,19-20,33H,6,15-18,21-22H2,1-2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 531.63 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3320951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).