(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C28H29ClN4O2 — CID 52994170

IUPAC(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1.Cl
InChIInChI=1S/C28H28N4O2.ClH/c1-18-7-6-10-22(13-18)31-28(34)26(15-21-17-29-24-12-5-4-11-23(21)24)32-27(33)25-14-19-8-2-3-9-20(19)16-30-25;/h2-13,17,25-26,29-30H,14-16H2,1H3,(H,31,34)(H,32,33);1H/t25-,26-;/m0./s1
InChIKeyJNNFAASZYQOUCU-CCQIZPNASA-N
MW489.02 g/mol
LogP4.28
Rot. Bonds6

About (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 52994170) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID52994170
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1.Cl
InChIInChI=1S/C28H28N4O2.ClH/c1-18-7-6-10-22(13-18)31-28(34)26(15-21-17-29-24-12-5-4-11-23(21)24)32-27(33)25-14-19-8-2-3-9-20(19)16-30-25;/h2-13,17,25-26,29-30H,14-16H2,1H3,(H,31,34)(H,32,33);1H/t25-,26-;/m0./s1
InChIKeyJNNFAASZYQOUCU-CCQIZPNASA-N
XLogP4.28
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966856
(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994169
N-[1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4967053
N-[1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966001
(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 27512416
N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903692
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
(3R)-N-[(2R)-1-(3,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40745189
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperidine-4-carboxamide
CID 72703478
(3R)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40805767
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide
CID 55937867

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 52994170) is (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1.Cl.
What is the InChIKey of (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is JNNFAASZYQOUCU-CCQIZPNASA-N. The full InChI is InChI=1S/C28H28N4O2.ClH/c1-18-7-6-10-22(13-18)31-28(34)26(15-21-17-29-24-12-5-4-11-23(21)24)32-27(33)25-14-19-8-2-3-9-20(19)16-30-25;/h2-13,17,25-26,29-30H,14-16H2,1H3,(H,31,34)(H,32,33);1H/t25-,26-;/m0./s1.
What are the key properties of (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 489.02 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 52994170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).