3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C29H29N3O4 — CID 118323314

IUPAC3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC[C@H](c1ccccc1)N(Cc1ccc2[nH]ccc2c1)C(=O)C1Cc2ccccc2CN1C(=O)O
InChIInChI=1S/C29H29N3O4/c1-36-19-27(21-7-3-2-4-8-21)31(17-20-11-12-25-23(15-20)13-14-30-25)28(33)26-16-22-9-5-6-10-24(22)18-32(26)29(34)35/h2-15,26-27,30H,16-19H2,1H3,(H,34,35)/t26?,27-/m1/s1
InChIKeySMEMFRCHEVBVBN-SSYAZFEXSA-N
MW483.57 g/mol
LogP4.99
Rot. Bonds7

About 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 118323314) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID118323314
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC[C@H](c1ccccc1)N(Cc1ccc2[nH]ccc2c1)C(=O)C1Cc2ccccc2CN1C(=O)O
InChIInChI=1S/C29H29N3O4/c1-36-19-27(21-7-3-2-4-8-21)31(17-20-11-12-25-23(15-20)13-14-30-25)28(33)26-16-22-9-5-6-10-24(22)18-32(26)29(34)35/h2-15,26-27,30H,16-19H2,1H3,(H,34,35)/t26?,27-/m1/s1
InChIKeySMEMFRCHEVBVBN-SSYAZFEXSA-N
XLogP4.99
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167919689
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 138002348
3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 87867655
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118329442
N-(1H-indol-5-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 17221788
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[5-[[[(3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-2-methoxy-1-phenylethyl]amino]methyl]indole-1-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126692497
[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814864
N-cyclopropyl-N-(1H-indol-6-ylmethyl)-2-methoxyacetamide
CID 39378124
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
1,3-bis[ethyl(1H-indol-5-ylmethyl)amino]propan-2-ol
CID 166234381
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578

Frequently Asked Questions

What is the IUPAC name of 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 118323314) is 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COC[C@H](c1ccccc1)N(Cc1ccc2[nH]ccc2c1)C(=O)C1Cc2ccccc2CN1C(=O)O.
What is the InChIKey of 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is SMEMFRCHEVBVBN-SSYAZFEXSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-36-19-27(21-7-3-2-4-8-21)31(17-20-11-12-25-23(15-20)13-14-30-25)28(33)26-16-22-9-5-6-10-24(22)18-32(26)29(34)35/h2-15,26-27,30H,16-19H2,1H3,(H,34,35)/t26?,27-/m1/s1.
What are the key properties of 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 118323314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).