3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid

C30H29Cl2N3O5 — CID 155519596

IUPAC3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H29Cl2N3O5/c1-30(2,3)34-28(37)27(25-23-13-10-21(32)14-24(23)33-26(25)29(38)39)35(17-36)15-18-6-11-22(12-7-18)40-16-19-4-8-20(31)9-5-19/h4-14,17,27,33H,15-16H2,1-3H3,(H,34,37)(H,38,39)/t27-/m0/s1
InChIKeyPESUUIPTWNTJKA-MHZLTWQESA-N
MW582.48 g/mol
LogP6.37
Rot. Bonds10

About 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid

3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (PubChem CID 155519596) has the molecular formula C30H29Cl2N3O5 and a molecular weight of 582.48 g/mol. Its IUPAC name is 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
PubChem CID155519596
Molecular FormulaC30H29Cl2N3O5
Molecular Weight582.48 g/mol
Exact Mass581.15
IUPAC Name3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H29Cl2N3O5/c1-30(2,3)34-28(37)27(25-23-13-10-21(32)14-24(23)33-26(25)29(38)39)35(17-36)15-18-6-11-22(12-7-18)40-16-19-4-8-20(31)9-5-19/h4-14,17,27,33H,15-16H2,1-3H3,(H,34,37)(H,38,39)/t27-/m0/s1
InChIKeyPESUUIPTWNTJKA-MHZLTWQESA-N
XLogP6.37
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (CID 155519596) is 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid is CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The InChIKey is PESUUIPTWNTJKA-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29Cl2N3O5/c1-30(2,3)34-28(37)27(25-23-13-10-21(32)14-24(23)33-26(25)29(38)39)35(17-36)15-18-6-11-22(12-7-18)40-16-19-4-8-20(31)9-5-19/h4-14,17,27,33H,15-16H2,1-3H3,(H,34,37)(H,38,39)/t27-/m0/s1.
What are the key properties of 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid has a molecular weight of 582.48 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 155519596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).