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

C32H36FN3O5 — CID 5060614

IUPACN-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C32H36FN3O5/c1-39-18-6-16-36(32(38)28-14-13-26(40-2)19-30(28)41-3)22-31(37)35(21-23-9-11-25(33)12-10-23)17-15-24-20-34-29-8-5-4-7-27(24)29/h4-5,7-14,19-20,34H,6,15-18,21-22H2,1-3H3
InChIKeyCILDDFGYGCMKNZ-UHFFFAOYSA-N
MW561.65 g/mol
LogP5.07
Rot. Bonds14

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

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide (PubChem CID 5060614) has the molecular formula C32H36FN3O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide
PubChem CID5060614
Molecular FormulaC32H36FN3O5
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C32H36FN3O5/c1-39-18-6-16-36(32(38)28-14-13-26(40-2)19-30(28)41-3)22-31(37)35(21-23-9-11-25(33)12-10-23)17-15-24-20-34-29-8-5-4-7-27(24)29/h4-5,7-14,19-20,34H,6,15-18,21-22H2,1-3H3
InChIKeyCILDDFGYGCMKNZ-UHFFFAOYSA-N
XLogP5.07
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.07
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

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 3320951
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzamide
CID 42777762
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide
CID 4089723
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5035247
2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4033757
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]-N-(2-methoxyethyl)-2-methylbenzamide
CID 4251261
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-1-carboxamide
CID 4171560
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-methylbenzamide
CID 4169991
N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 3567855
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42777171

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide (CID 5060614) is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccc(OC)cc1OC.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide?
The InChIKey is CILDDFGYGCMKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O5/c1-39-18-6-16-36(32(38)28-14-13-26(40-2)19-30(28)41-3)22-31(37)35(21-23-9-11-25(33)12-10-23)17-15-24-20-34-29-8-5-4-7-27(24)29/h4-5,7-14,19-20,34H,6,15-18,21-22H2,1-3H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide?
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 561.65 g/mol, XLogP of 5.07, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 5060614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).