3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide

C33H33N3O2 — CID 83285095

IUPAC3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide
SMILESCOc1ccc(Cn2cc(C(CC(=O)NCCc3ccccn3)Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C33H33N3O2/c1-38-29-16-14-26(15-17-29)23-36-24-31(30-12-5-6-13-32(30)36)27(21-25-9-3-2-4-10-25)22-33(37)35-20-18-28-11-7-8-19-34-28/h2-17,19,24,27H,18,20-23H2,1H3,(H,35,37)
InChIKeyJGICNMNXMMBULX-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.17
Rot. Bonds11

About 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide

3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide (PubChem CID 83285095) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide
PubChem CID83285095
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide
SMILESCOc1ccc(Cn2cc(C(CC(=O)NCCc3ccccn3)Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C33H33N3O2/c1-38-29-16-14-26(15-17-29)23-36-24-31(30-12-5-6-13-32(30)36)27(21-25-9-3-2-4-10-25)22-33(37)35-20-18-28-11-7-8-19-34-28/h2-17,19,24,27H,18,20-23H2,1H3,(H,35,37)
InChIKeyJGICNMNXMMBULX-UHFFFAOYSA-N
XLogP6.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenylbutanamide
CID 83285109
3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 83288318
3-(1-benzylindol-3-yl)-N-(3-methoxypropyl)-4-phenylbutanamide
CID 42774882
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 98443619
3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 5003122
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 90488621
3-(1-benzylindol-3-yl)-N-(2-pyridin-2-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90488623
1-benzyl-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
CID 31941346
3-(1-benzylindol-3-yl)-4-phenyl-N-propan-2-ylbutanamide
CID 42777986
3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide
CID 42777985
3-(1-benzylindol-3-yl)-N-(furan-2-ylmethyl)-4-phenylbutanamide
CID 3986861
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 98250713

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide (CID 83285095) is 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide is COc1ccc(Cn2cc(C(CC(=O)NCCc3ccccn3)Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide?
The InChIKey is JGICNMNXMMBULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-38-29-16-14-26(15-17-29)23-36-24-31(30-12-5-6-13-32(30)36)27(21-25-9-3-2-4-10-25)22-33(37)35-20-18-28-11-7-8-19-34-28/h2-17,19,24,27H,18,20-23H2,1H3,(H,35,37).
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide?
3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide has a molecular weight of 503.65 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide is sourced from PubChem (CID 83285095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).