N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)

C68H88N16O9 — CID 159984366

IUPACN-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)
SMILESCN1CCN(CCOc2ccc3cc(C(=O)N[C@H]4CCCC[C@H]4C(=O)NCC#N)[nH]c3c2)CC1.CN1CCN(CCOc2ccc3cc(C(=O)N[C@H]4CCCC[C@H]4C(=O)NCC#N)[nH]c3c2)CC1.N#CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(O)cc2[nH]1
InChIInChI=1S/2C25H34N6O3.C18H20N4O3/c2*1-30-10-12-31(13-11-30)14-15-34-19-7-6-18-16-23(28-22(18)17-19)25(33)29-21-5-3-2-4-20(21)24(32)27-9-8-26;19-7-8-20-17(24)13-3-1-2-4-14(13)22-18(25)16-9-11-5-6-12(23)10-15(11)21-16/h2*6-7,16-17,20-21,28H,2-5,9-15H2,1H3,(H,27,32)(H,29,33);5-6,9-10,13-14,21,23H,1-4,8H2,(H,20,24)(H,22,25)/t2*20-,21+;13-,14+/m111/s1
InChIKeyOGDKBSWTNZCKCM-DNLRDCFJSA-N
MW1273.55 g/mol
LogP5.25
Rot. Bonds20

About N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)

N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide) (PubChem CID 159984366) has the molecular formula C68H88N16O9 and a molecular weight of 1273.55 g/mol. Its IUPAC name is N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide).

Molecular Properties

Compound NameN-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)
PubChem CID159984366
Molecular FormulaC68H88N16O9
Molecular Weight1273.55 g/mol
Exact Mass1272.69
IUPAC NameN-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)
SMILESCN1CCN(CCOc2ccc3cc(C(=O)N[C@H]4CCCC[C@H]4C(=O)NCC#N)[nH]c3c2)CC1.CN1CCN(CCOc2ccc3cc(C(=O)N[C@H]4CCCC[C@H]4C(=O)NCC#N)[nH]c3c2)CC1.N#CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(O)cc2[nH]1
InChIInChI=1S/2C25H34N6O3.C18H20N4O3/c2*1-30-10-12-31(13-11-30)14-15-34-19-7-6-18-16-23(28-22(18)17-19)25(33)29-21-5-3-2-4-20(21)24(32)27-9-8-26;19-7-8-20-17(24)13-3-1-2-4-14(13)22-18(25)16-9-11-5-6-12(23)10-15(11)21-16/h2*6-7,16-17,20-21,28H,2-5,9-15H2,1H3,(H,27,32)(H,29,33);5-6,9-10,13-14,21,23H,1-4,8H2,(H,20,24)(H,22,25)/t2*20-,21+;13-,14+/m111/s1
InChIKeyOGDKBSWTNZCKCM-DNLRDCFJSA-N
XLogP5.25
TPSA344.99 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001273.55
LogP ≤ 55.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)?
The IUPAC name of N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide) (CID 159984366) is N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide).
What is the SMILES notation for N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)?
The canonical SMILES for N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide) is CN1CCN(CCOc2ccc3cc(C(=O)N[C@H]4CCCC[C@H]4C(=O)NCC#N)[nH]c3c2)CC1.CN1CCN(CCOc2ccc3cc(C(=O)N[C@H]4CCCC[C@H]4C(=O)NCC#N)[nH]c3c2)CC1.N#CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(O)cc2[nH]1.
What is the InChIKey of N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)?
The InChIKey is OGDKBSWTNZCKCM-DNLRDCFJSA-N. The full InChI is InChI=1S/2C25H34N6O3.C18H20N4O3/c2*1-30-10-12-31(13-11-30)14-15-34-19-7-6-18-16-23(28-22(18)17-19)25(33)29-21-5-3-2-4-20(21)24(32)27-9-8-26;19-7-8-20-17(24)13-3-1-2-4-14(13)22-18(25)16-9-11-5-6-12(23)10-15(11)21-16/h2*6-7,16-17,20-21,28H,2-5,9-15H2,1H3,(H,27,32)(H,29,33);5-6,9-10,13-14,21,23H,1-4,8H2,(H,20,24)(H,22,25)/t2*20-,21+;13-,14+/m111/s1.
What are the key properties of N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)?
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide) has a molecular weight of 1273.55 g/mol, XLogP of 5.25, 20 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide) is sourced from PubChem (CID 159984366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).