1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide

C30H34N6O3 — CID 71502499

IUPAC1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide
SMILESO=C(NCc1cccnc1)Nc1ccc2c(c1)c(C(=O)NCCCN1CCOCC1)cn2Cc1ccccc1
InChIInChI=1S/C30H34N6O3/c37-29(32-12-5-13-35-14-16-39-17-15-35)27-22-36(21-23-6-2-1-3-7-23)28-10-9-25(18-26(27)28)34-30(38)33-20-24-8-4-11-31-19-24/h1-4,6-11,18-19,22H,5,12-17,20-21H2,(H,32,37)(H2,33,34,38)
InChIKeyQDAWMMAAKMLILV-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.86
Rot. Bonds10

About 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide

1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide (PubChem CID 71502499) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide
PubChem CID71502499
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide
SMILESO=C(NCc1cccnc1)Nc1ccc2c(c1)c(C(=O)NCCCN1CCOCC1)cn2Cc1ccccc1
InChIInChI=1S/C30H34N6O3/c37-29(32-12-5-13-35-14-16-39-17-15-35)27-22-36(21-23-6-2-1-3-7-23)28-10-9-25(18-26(27)28)34-30(38)33-20-24-8-4-11-31-19-24/h1-4,6-11,18-19,22H,5,12-17,20-21H2,(H,32,37)(H2,33,34,38)
InChIKeyQDAWMMAAKMLILV-UHFFFAOYSA-N
XLogP3.86
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide?
The IUPAC name of 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide (CID 71502499) is 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide is O=C(NCc1cccnc1)Nc1ccc2c(c1)c(C(=O)NCCCN1CCOCC1)cn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide?
The InChIKey is QDAWMMAAKMLILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c37-29(32-12-5-13-35-14-16-39-17-15-35)27-22-36(21-23-6-2-1-3-7-23)28-10-9-25(18-26(27)28)34-30(38)33-20-24-8-4-11-31-19-24/h1-4,6-11,18-19,22H,5,12-17,20-21H2,(H,32,37)(H2,33,34,38).
What are the key properties of 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide?
1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide is sourced from PubChem (CID 71502499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).