benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate

C29H29N3O6 — CID 10601938

IUPACbenzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)[C@H](CCC(=O)Nc1ccccc1)NC(=O)c1ccc2c(c1)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O6/c1-37-28(35)24(13-15-26(33)30-23-10-6-3-7-11-23)31-27(34)22-12-14-25-21(18-22)16-17-32(25)29(36)38-19-20-8-4-2-5-9-20/h2-12,14,18,24H,13,15-17,19H2,1H3,(H,30,33)(H,31,34)/t24-/m0/s1
InChIKeyGMDFZTMZCQJUSZ-DEOSSOPVSA-N
MW515.57 g/mol
LogP4.08
Rot. Bonds9

About benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate

benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 10601938) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID10601938
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Namebenzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)[C@H](CCC(=O)Nc1ccccc1)NC(=O)c1ccc2c(c1)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O6/c1-37-28(35)24(13-15-26(33)30-23-10-6-3-7-11-23)31-27(34)22-12-14-25-21(18-22)16-17-32(25)29(36)38-19-20-8-4-2-5-9-20/h2-12,14,18,24H,13,15-17,19H2,1H3,(H,30,33)(H,31,34)/t24-/m0/s1
InChIKeyGMDFZTMZCQJUSZ-DEOSSOPVSA-N
XLogP4.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid
CID 67612733
benzyl 2-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]acetate
CID 30581650
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-methoxy-4-phenylmethoxybenzamide
CID 86881492
1-acetyl-N-[(2R)-1-(4-phenylphenyl)propan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 51959933
benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 139643103
3-[4-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541330
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
CID 134599557
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
N-[(1S)-1-phenylbutyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 51959111
methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811818
3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119218926

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 10601938) is benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate is COC(=O)[C@H](CCC(=O)Nc1ccccc1)NC(=O)c1ccc2c(c1)CCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is GMDFZTMZCQJUSZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-37-28(35)24(13-15-26(33)30-23-10-6-3-7-11-23)31-27(34)22-12-14-25-21(18-22)16-17-32(25)29(36)38-19-20-8-4-2-5-9-20/h2-12,14,18,24H,13,15-17,19H2,1H3,(H,30,33)(H,31,34)/t24-/m0/s1.
What are the key properties of benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10601938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).