(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide

C29H28ClN3O4 — CID 71594917

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCCn1c(C)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)c2cccc(Cl)c21
InChIInChI=1S/C29H28ClN3O4/c1-3-33-18(2)22(21-10-7-11-23(30)28(21)33)16-27(34)32-24(14-19-8-5-4-6-9-19)29(35)31-20-12-13-25-26(15-20)37-17-36-25/h4-13,15,24H,3,14,16-17H2,1-2H3,(H,31,35)(H,32,34)/t24-/m0/s1
InChIKeyLMQISRCPGKZKRS-DEOSSOPVSA-N
MW518.01 g/mol
LogP5.26
Rot. Bonds8

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 71594917) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID71594917
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCCn1c(C)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)c2cccc(Cl)c21
InChIInChI=1S/C29H28ClN3O4/c1-3-33-18(2)22(21-10-7-11-23(30)28(21)33)16-27(34)32-24(14-19-8-5-4-6-9-19)29(35)31-20-12-13-25-26(15-20)37-17-36-25/h4-13,15,24H,3,14,16-17H2,1-2H3,(H,31,35)(H,32,34)/t24-/m0/s1
InChIKeyLMQISRCPGKZKRS-DEOSSOPVSA-N
XLogP5.26
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 77451431
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 40939082
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide
CID 107021832
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
N-(1,3-benzodioxol-5-yl)-2-(3-ethylphenoxy)propanamide
CID 53266903
2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)acetamide
CID 109008524
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871398
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55334887
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538526
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540140
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide
CID 71595722

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide (CID 71594917) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide is CCn1c(C)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)c2cccc(Cl)c21.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is LMQISRCPGKZKRS-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-3-33-18(2)22(21-10-7-11-23(30)28(21)33)16-27(34)32-24(14-19-8-5-4-6-9-19)29(35)31-20-12-13-25-26(15-20)37-17-36-25/h4-13,15,24H,3,14,16-17H2,1-2H3,(H,31,35)(H,32,34)/t24-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 518.01 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 71594917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).