(2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C21H23ClN2O3 — CID 29224528

IUPAC(2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCOc1ccc(Cl)cc1CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H23ClN2O3/c1-2-9-27-20-8-7-16(22)10-15(20)13-24-19(21(25)26)11-14-12-23-18-6-4-3-5-17(14)18/h3-8,10,12,19,23-24H,2,9,11,13H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyNQVBOBUAKWXIRD-IBGZPJMESA-N
MW386.88 g/mol
LogP4.40
Rot. Bonds9

About (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 29224528) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID29224528
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name(2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCOc1ccc(Cl)cc1CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H23ClN2O3/c1-2-9-27-20-8-7-16(22)10-15(20)13-24-19(21(25)26)11-14-12-23-18-6-4-3-5-17(14)18/h3-8,10,12,19,23-24H,2,9,11,13H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyNQVBOBUAKWXIRD-IBGZPJMESA-N
XLogP4.40
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29225327
(2R)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51996020
(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987802
(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29228172
2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66532742
(2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987604
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987444
(2R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987446
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531046
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 29224528) is (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is CCCOc1ccc(Cl)cc1CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NQVBOBUAKWXIRD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-2-9-27-20-8-7-16(22)10-15(20)13-24-19(21(25)26)11-14-12-23-18-6-4-3-5-17(14)18/h3-8,10,12,19,23-24H,2,9,11,13H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 386.88 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 29224528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).