[(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid

C29H28N6O3 — CID 122703141

IUPAC[(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid
SMILESCn1c(-c2cc3ccccc3n2Cc2cccnc2)nc2c(C(=O)N3CCC[C@@H](NC(=O)O)C3)cccc21
InChIInChI=1S/C29H28N6O3/c1-33-24-12-4-10-22(28(36)34-14-6-9-21(18-34)31-29(37)38)26(24)32-27(33)25-15-20-8-2-3-11-23(20)35(25)17-19-7-5-13-30-16-19/h2-5,7-8,10-13,15-16,21,31H,6,9,14,17-18H2,1H3,(H,37,38)/t21-/m1/s1
InChIKeyVGLAUFNCQDEIEY-OAQYLSRUSA-N
MW508.58 g/mol
LogP4.51
Rot. Bonds5

About [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid

[(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 122703141) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid
PubChem CID122703141
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name[(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid
SMILESCn1c(-c2cc3ccccc3n2Cc2cccnc2)nc2c(C(=O)N3CCC[C@@H](NC(=O)O)C3)cccc21
InChIInChI=1S/C29H28N6O3/c1-33-24-12-4-10-22(28(36)34-14-6-9-21(18-34)31-29(37)38)26(24)32-27(33)25-15-20-8-2-3-11-23(20)35(25)17-19-7-5-13-30-16-19/h2-5,7-8,10-13,15-16,21,31H,6,9,14,17-18H2,1H3,(H,37,38)/t21-/m1/s1
InChIKeyVGLAUFNCQDEIEY-OAQYLSRUSA-N
XLogP4.51
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid (CID 122703141) is [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid is Cn1c(-c2cc3ccccc3n2Cc2cccnc2)nc2c(C(=O)N3CCC[C@@H](NC(=O)O)C3)cccc21.
What is the InChIKey of [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid?
The InChIKey is VGLAUFNCQDEIEY-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-33-24-12-4-10-22(28(36)34-14-6-9-21(18-34)31-29(37)38)26(24)32-27(33)25-15-20-8-2-3-11-23(20)35(25)17-19-7-5-13-30-16-19/h2-5,7-8,10-13,15-16,21,31H,6,9,14,17-18H2,1H3,(H,37,38)/t21-/m1/s1.
What are the key properties of [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid?
[(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 508.58 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazole-4-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 122703141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).