N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide

C28H32N6O3S — CID 86342231

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C28H32N6O3S/c35-28(25-18-20-17-22(34(36)37)9-10-24(20)30-25)29-21-7-5-19(6-8-21)11-12-32-13-15-33(16-14-32)27-23-3-1-2-4-26(23)38-31-27/h1-4,9-10,17-19,21,30H,5-8,11-16H2,(H,29,35)
InChIKeyGLRWZEISUAIVMI-UHFFFAOYSA-N
MW532.67 g/mol
LogP5.19
Rot. Bonds7

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide (PubChem CID 86342231) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide
PubChem CID86342231
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C28H32N6O3S/c35-28(25-18-20-17-22(34(36)37)9-10-24(20)30-25)29-21-7-5-19(6-8-21)11-12-32-13-15-33(16-14-32)27-23-3-1-2-4-26(23)38-31-27/h1-4,9-10,17-19,21,30H,5-8,11-16H2,(H,29,35)
InChIKeyGLRWZEISUAIVMI-UHFFFAOYSA-N
XLogP5.19
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide (CID 86342231) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide is O=C(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide?
The InChIKey is GLRWZEISUAIVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c35-28(25-18-20-17-22(34(36)37)9-10-24(20)30-25)29-21-7-5-19(6-8-21)11-12-32-13-15-33(16-14-32)27-23-3-1-2-4-26(23)38-31-27/h1-4,9-10,17-19,21,30H,5-8,11-16H2,(H,29,35).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 86342231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).