3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C35H36N4O4 — CID 58710285

IUPAC3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCn1cccc1-c1ccc2cc(-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3CC(=O)N3CCOCC3)ccc2n1
InChIInChI=1S/C35H36N4O4/c1-37-15-5-8-30(37)29-14-10-24-20-25(11-13-28(24)36-29)34-33(23-6-3-2-4-7-23)27-12-9-26(35(41)42)21-31(27)39(34)22-32(40)38-16-18-43-19-17-38/h5,8-15,20-21,23H,2-4,6-7,16-19,22H2,1H3,(H,41,42)
InChIKeyDLKZWQROZUMIQK-UHFFFAOYSA-N
MW576.70 g/mol
LogP6.47
Rot. Bonds6

About 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 58710285) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID58710285
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Name3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCn1cccc1-c1ccc2cc(-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3CC(=O)N3CCOCC3)ccc2n1
InChIInChI=1S/C35H36N4O4/c1-37-15-5-8-30(37)29-14-10-24-20-25(11-13-28(24)36-29)34-33(23-6-3-2-4-7-23)27-12-9-26(35(41)42)21-31(27)39(34)22-32(40)38-16-18-43-19-17-38/h5,8-15,20-21,23H,2-4,6-7,16-19,22H2,1H3,(H,41,42)
InChIKeyDLKZWQROZUMIQK-UHFFFAOYSA-N
XLogP6.47
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 58710285) is 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is Cn1cccc1-c1ccc2cc(-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3CC(=O)N3CCOCC3)ccc2n1.
What is the InChIKey of 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is DLKZWQROZUMIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O4/c1-37-15-5-8-30(37)29-14-10-24-20-25(11-13-28(24)36-29)34-33(23-6-3-2-4-7-23)27-12-9-26(35(41)42)21-31(27)39(34)22-32(40)38-16-18-43-19-17-38/h5,8-15,20-21,23H,2-4,6-7,16-19,22H2,1H3,(H,41,42).
What are the key properties of 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 576.70 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 58710285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).