3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid

C28H33ClN4O5 — CID 66693277

IUPAC3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
SMILESCC(C)CC(NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12)C(=O)N1CCOCC1
InChIInChI=1S/C28H33ClN4O5/c1-17(2)14-22(27(35)33-10-12-38-13-11-33)32-24(26(34)30-16-18-6-4-3-5-7-18)23-20-9-8-19(29)15-21(20)31-25(23)28(36)37/h3-9,15,17,22,24,31-32H,10-14,16H2,1-2H3,(H,30,34)(H,36,37)
InChIKeyYJGKQPDCOJXWCN-UHFFFAOYSA-N
MW541.05 g/mol
LogP3.74
Rot. Bonds10

About 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid

3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (PubChem CID 66693277) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
PubChem CID66693277
Molecular FormulaC28H33ClN4O5
Molecular Weight541.05 g/mol
Exact Mass540.21
IUPAC Name3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
SMILESCC(C)CC(NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12)C(=O)N1CCOCC1
InChIInChI=1S/C28H33ClN4O5/c1-17(2)14-22(27(35)33-10-12-38-13-11-33)32-24(26(34)30-16-18-6-4-3-5-7-18)23-20-9-8-19(29)15-21(20)31-25(23)28(36)37/h3-9,15,17,22,24,31-32H,10-14,16H2,1-2H3,(H,30,34)(H,36,37)
InChIKeyYJGKQPDCOJXWCN-UHFFFAOYSA-N
XLogP3.74
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (CID 66693277) is 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid is CC(C)CC(NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12)C(=O)N1CCOCC1.
What is the InChIKey of 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
The InChIKey is YJGKQPDCOJXWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-17(2)14-22(27(35)33-10-12-38-13-11-33)32-24(26(34)30-16-18-6-4-3-5-7-18)23-20-9-8-19(29)15-21(20)31-25(23)28(36)37/h3-9,15,17,22,24,31-32H,10-14,16H2,1-2H3,(H,30,34)(H,36,37).
What are the key properties of 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid?
3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid has a molecular weight of 541.05 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 66693277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).