(2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H30N4O4 — CID 41119137

IUPAC(2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(CC(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c2ccccc2O1
InChIInChI=1S/C29H30N4O4/c1-30-29(35)27-17-33(25-9-5-6-10-26(25)37-27)18-28(34)32-15-22(19-11-13-20(36-2)14-12-19)23-16-31-24-8-4-3-7-21(23)24/h3-14,16,22,27,31H,15,17-18H2,1-2H3,(H,30,35)(H,32,34)/t22-,27+/m0/s1
InChIKeyXLXSHRKBCCVDMK-WXVAWEFUSA-N
MW498.58 g/mol
LogP3.44
Rot. Bonds8

About (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41119137) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41119137
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name(2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(CC(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c2ccccc2O1
InChIInChI=1S/C29H30N4O4/c1-30-29(35)27-17-33(25-9-5-6-10-26(25)37-27)18-28(34)32-15-22(19-11-13-20(36-2)14-12-19)23-16-31-24-8-4-3-7-21(23)24/h3-14,16,22,27,31H,15,17-18H2,1-2H3,(H,30,35)(H,32,34)/t22-,27+/m0/s1
InChIKeyXLXSHRKBCCVDMK-WXVAWEFUSA-N
XLogP3.44
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51889171
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558536
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-ylacetamide
CID 9450428
2-(2,5-dioxopyrrolidin-1-yl)-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 9006913
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42897587
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide
CID 4835102
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56542544
2-[cycloheptyl(methyl)amino]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 16577880
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide
CID 138995409
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]azetidine-2-carboxamide
CID 167880363

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41119137) is (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(CC(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XLXSHRKBCCVDMK-WXVAWEFUSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-30-29(35)27-17-33(25-9-5-6-10-26(25)37-27)18-28(34)32-15-22(19-11-13-20(36-2)14-12-19)23-16-31-24-8-4-3-7-21(23)24/h3-14,16,22,27,31H,15,17-18H2,1-2H3,(H,30,35)(H,32,34)/t22-,27+/m0/s1.
What are the key properties of (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41119137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).