N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide

C21H20BrN5O4 — CID 155968894

IUPACN-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(C(=O)Nc2ccc(Br)cc2)CC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C21H20BrN5O4/c22-14-1-3-15(4-2-14)24-21(29)26-9-7-16(8-10-26)23-20(28)19-12-13-11-17(27(30)31)5-6-18(13)25-19/h1-6,11-12,16,25H,7-10H2,(H,23,28)(H,24,29)
InChIKeyQSWYDRXPVUOFCK-UHFFFAOYSA-N
MW486.33 g/mol
LogP4.26
Rot. Bonds4

About N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide

N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide (PubChem CID 155968894) has the molecular formula C21H20BrN5O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide
PubChem CID155968894
Molecular FormulaC21H20BrN5O4
Molecular Weight486.33 g/mol
Exact Mass485.07
IUPAC NameN-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(C(=O)Nc2ccc(Br)cc2)CC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C21H20BrN5O4/c22-14-1-3-15(4-2-14)24-21(29)26-9-7-16(8-10-26)23-20(28)19-12-13-11-17(27(30)31)5-6-18(13)25-19/h1-6,11-12,16,25H,7-10H2,(H,23,28)(H,24,29)
InChIKeyQSWYDRXPVUOFCK-UHFFFAOYSA-N
XLogP4.26
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide (CID 155968894) is N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide is O=C(NC1CCN(C(=O)Nc2ccc(Br)cc2)CC1)c1cc2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide?
The InChIKey is QSWYDRXPVUOFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O4/c22-14-1-3-15(4-2-14)24-21(29)26-9-7-16(8-10-26)23-20(28)19-12-13-11-17(27(30)31)5-6-18(13)25-19/h1-6,11-12,16,25H,7-10H2,(H,23,28)(H,24,29).
What are the key properties of N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide?
N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)carbamoyl]piperidin-4-yl]-5-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 155968894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).