4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide

C35H37ClN6O3 — CID 11643040

IUPAC4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
SMILESNCC1CCC(C(=O)NC(Cc2cccc(C(=O)N3CCc4ccccc43)c2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1
InChIInChI=1S/C35H37ClN6O3/c36-31-30(24-12-14-25(15-13-24)32(38)43)40-33(41-31)28(39-34(44)26-10-8-21(20-37)9-11-26)19-22-4-3-6-27(18-22)35(45)42-17-16-23-5-1-2-7-29(23)42/h1-7,12-15,18,21,26,28H,8-11,16-17,19-20,37H2,(H2,38,43)(H,39,44)(H,40,41)
InChIKeyBAMXKXBCPDAPJR-UHFFFAOYSA-N
MW625.17 g/mol
LogP5.20
Rot. Bonds9

About 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide

4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide (PubChem CID 11643040) has the molecular formula C35H37ClN6O3 and a molecular weight of 625.17 g/mol. Its IUPAC name is 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
PubChem CID11643040
Molecular FormulaC35H37ClN6O3
Molecular Weight625.17 g/mol
Exact Mass624.26
IUPAC Name4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
SMILESNCC1CCC(C(=O)NC(Cc2cccc(C(=O)N3CCc4ccccc43)c2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1
InChIInChI=1S/C35H37ClN6O3/c36-31-30(24-12-14-25(15-13-24)32(38)43)40-33(41-31)28(39-34(44)26-10-8-21(20-37)9-11-26)19-22-4-3-6-27(18-22)35(45)42-17-16-23-5-1-2-7-29(23)42/h1-7,12-15,18,21,26,28H,8-11,16-17,19-20,37H2,(H2,38,43)(H,39,44)(H,40,41)
InChIKeyBAMXKXBCPDAPJR-UHFFFAOYSA-N
XLogP5.20
TPSA147.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.17
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
The IUPAC name of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide (CID 11643040) is 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide.
What is the SMILES notation for 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
The canonical SMILES for 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide is NCC1CCC(C(=O)NC(Cc2cccc(C(=O)N3CCc4ccccc43)c2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1.
What is the InChIKey of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
The InChIKey is BAMXKXBCPDAPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN6O3/c36-31-30(24-12-14-25(15-13-24)32(38)43)40-33(41-31)28(39-34(44)26-10-8-21(20-37)9-11-26)19-22-4-3-6-27(18-22)35(45)42-17-16-23-5-1-2-7-29(23)42/h1-7,12-15,18,21,26,28H,8-11,16-17,19-20,37H2,(H2,38,43)(H,39,44)(H,40,41).
What are the key properties of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide has a molecular weight of 625.17 g/mol, XLogP of 5.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide is sourced from PubChem (CID 11643040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).