N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide

C27H33N3O3 — CID 47088568

IUPACN-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H33N3O3/c1-33-21-12-10-20(11-13-21)27-23(22-8-4-5-9-24(22)29-27)14-15-25(31)28-17-16-26(32)30-18-6-2-3-7-19-30/h4-5,8-13,29H,2-3,6-7,14-19H2,1H3,(H,28,31)
InChIKeyQGXRXFOOFXKUQD-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.68
Rot. Bonds8

About N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide

N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide (PubChem CID 47088568) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
PubChem CID47088568
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H33N3O3/c1-33-21-12-10-20(11-13-21)27-23(22-8-4-5-9-24(22)29-27)14-15-25(31)28-17-16-26(32)30-18-6-2-3-7-19-30/h4-5,8-13,29H,2-3,6-7,14-19H2,1H3,(H,28,31)
InChIKeyQGXRXFOOFXKUQD-UHFFFAOYSA-N
XLogP4.68
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]ethyl]carbamate
CID 56558488
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one
CID 52537504
2-[4-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-N-phenylacetamide
CID 34433425
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-(3-oxo-3-piperidin-1-ylpropyl)propanamide
CID 55803522
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(2-methylpropyl)propanamide
CID 17463237
1-(3,5-dimethylpiperidin-1-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 85458363
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-prop-2-enylpropanamide
CID 9076803
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9083534
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 25492281
3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid
CID 119237348
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55415175
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 18275748

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide (CID 47088568) is N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide is COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide?
The InChIKey is QGXRXFOOFXKUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-33-21-12-10-20(11-13-21)27-23(22-8-4-5-9-24(22)29-27)14-15-25(31)28-17-16-26(32)30-18-6-2-3-7-19-30/h4-5,8-13,29H,2-3,6-7,14-19H2,1H3,(H,28,31).
What are the key properties of N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide?
N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide has a molecular weight of 447.58 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide is sourced from PubChem (CID 47088568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).