6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide

C27H29N5O2 — CID 151131483

IUPAC6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide
SMILESNC(=NO)c1ccc2cc(C(=O)NCC3CCNCC3)n(Cc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C27H29N5O2/c28-26(31-34)23-8-7-22-14-25(27(33)30-16-18-9-11-29-12-10-18)32(24(22)15-23)17-19-5-6-20-3-1-2-4-21(20)13-19/h1-8,13-15,18,29,34H,9-12,16-17H2,(H2,28,31)(H,30,33)
InChIKeyMUHUAOKPBDVGDV-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.67
Rot. Bonds6

About 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide

6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide (PubChem CID 151131483) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide
PubChem CID151131483
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide
SMILESNC(=NO)c1ccc2cc(C(=O)NCC3CCNCC3)n(Cc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C27H29N5O2/c28-26(31-34)23-8-7-22-14-25(27(33)30-16-18-9-11-29-12-10-18)32(24(22)15-23)17-19-5-6-20-3-1-2-4-21(20)13-19/h1-8,13-15,18,29,34H,9-12,16-17H2,(H2,28,31)(H,30,33)
InChIKeyMUHUAOKPBDVGDV-UHFFFAOYSA-N
XLogP3.67
TPSA104.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide?
The IUPAC name of 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide (CID 151131483) is 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide is NC(=NO)c1ccc2cc(C(=O)NCC3CCNCC3)n(Cc3ccc4ccccc4c3)c2c1.
What is the InChIKey of 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide?
The InChIKey is MUHUAOKPBDVGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c28-26(31-34)23-8-7-22-14-25(27(33)30-16-18-9-11-29-12-10-18)32(24(22)15-23)17-19-5-6-20-3-1-2-4-21(20)13-19/h1-8,13-15,18,29,34H,9-12,16-17H2,(H2,28,31)(H,30,33).
What are the key properties of 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide?
6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 151131483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).