N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide

C17H25N5O — CID 54503493

IUPACN-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(CCCN)C(=O)c1cc2c(C(C)(C)C)cccc2[nH]1
InChIInChI=1S/C17H25N5O/c1-17(2,3)12-6-4-7-13-11(12)10-14(21-13)15(23)22(16(19)20)9-5-8-18/h4,6-7,10,21H,5,8-9,18H2,1-3H3,(H3,19,20)
InChIKeyYEBWFPCVODGHRN-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.15
Rot. Bonds4

About N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide

N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide (PubChem CID 54503493) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide
PubChem CID54503493
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC NameN-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(CCCN)C(=O)c1cc2c(C(C)(C)C)cccc2[nH]1
InChIInChI=1S/C17H25N5O/c1-17(2,3)12-6-4-7-13-11(12)10-14(21-13)15(23)22(16(19)20)9-5-8-18/h4,6-7,10,21H,5,8-9,18H2,1-3H3,(H3,19,20)
InChIKeyYEBWFPCVODGHRN-UHFFFAOYSA-N
XLogP2.15
TPSA111.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide (CID 54503493) is N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(CCCN)C(=O)c1cc2c(C(C)(C)C)cccc2[nH]1.
What is the InChIKey of N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide?
The InChIKey is YEBWFPCVODGHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-17(2,3)12-6-4-7-13-11(12)10-14(21-13)15(23)22(16(19)20)9-5-8-18/h4,6-7,10,21H,5,8-9,18H2,1-3H3,(H3,19,20).
What are the key properties of N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide?
N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-tert-butyl-N-carbamimidoyl-1H-indole-2-carboxamide is sourced from PubChem (CID 54503493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).