3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C28H25N3O3 — CID 155020007

IUPAC3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cccc2ccn(Cc3ccc4ccccc4n3)c12
InChIInChI=1S/C28H25N3O3/c32-24(30-28(11-12-28)27-15-26(16-27,17-27)25(33)34)21-6-3-5-19-10-13-31(23(19)21)14-20-9-8-18-4-1-2-7-22(18)29-20/h1-10,13H,11-12,14-17H2,(H,30,32)(H,33,34)
InChIKeyXKPHIMANTAKRSB-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.76
Rot. Bonds6

About 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 155020007) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID155020007
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cccc2ccn(Cc3ccc4ccccc4n3)c12
InChIInChI=1S/C28H25N3O3/c32-24(30-28(11-12-28)27-15-26(16-27,17-27)25(33)34)21-6-3-5-19-10-13-31(23(19)21)14-20-9-8-18-4-1-2-7-22(18)29-20/h1-10,13H,11-12,14-17H2,(H,30,32)(H,33,34)
InChIKeyXKPHIMANTAKRSB-UHFFFAOYSA-N
XLogP4.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 155020007) is 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cccc2ccn(Cc3ccc4ccccc4n3)c12.
What is the InChIKey of 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is XKPHIMANTAKRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c32-24(30-28(11-12-28)27-15-26(16-27,17-27)25(33)34)21-6-3-5-19-10-13-31(23(19)21)14-20-9-8-18-4-1-2-7-22(18)29-20/h1-10,13H,11-12,14-17H2,(H,30,32)(H,33,34).
What are the key properties of 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 155020007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).