N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide

C30H29N5O2 — CID 139423064

IUPACN-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide
SMILESCNC(=O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(-c4cnn(C)c4)ccc23)c2ccccc2)cc1
InChIInChI=1S/C30H29N5O2/c1-31-30(37)22-10-8-20(9-11-22)14-15-32-28(21-6-4-3-5-7-21)29(36)26-18-33-27-16-23(12-13-25(26)27)24-17-34-35(2)19-24/h3-13,16-19,28,32-33H,14-15H2,1-2H3,(H,31,37)/t28-/m0/s1
InChIKeyNQCGMDQCBPYFRF-NDEPHWFRSA-N
MW491.60 g/mol
LogP4.68
Rot. Bonds9

About N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide

N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide (PubChem CID 139423064) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide
PubChem CID139423064
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC NameN-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide
SMILESCNC(=O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(-c4cnn(C)c4)ccc23)c2ccccc2)cc1
InChIInChI=1S/C30H29N5O2/c1-31-30(37)22-10-8-20(9-11-22)14-15-32-28(21-6-4-3-5-7-21)29(36)26-18-33-27-16-23(12-13-25(26)27)24-17-34-35(2)19-24/h3-13,16-19,28,32-33H,14-15H2,1-2H3,(H,31,37)/t28-/m0/s1
InChIKeyNQCGMDQCBPYFRF-NDEPHWFRSA-N
XLogP4.68
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide?
The IUPAC name of N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide (CID 139423064) is N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide?
The canonical SMILES for N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide is CNC(=O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(-c4cnn(C)c4)ccc23)c2ccccc2)cc1.
What is the InChIKey of N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide?
The InChIKey is NQCGMDQCBPYFRF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-31-30(37)22-10-8-20(9-11-22)14-15-32-28(21-6-4-3-5-7-21)29(36)26-18-33-27-16-23(12-13-25(26)27)24-17-34-35(2)19-24/h3-13,16-19,28,32-33H,14-15H2,1-2H3,(H,31,37)/t28-/m0/s1.
What are the key properties of N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide?
N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide has a molecular weight of 491.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzamide is sourced from PubChem (CID 139423064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).