N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane

C19H25N4O5- — CID 54415851

IUPACN-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane
SMILESCCCOCCC.NC(=O)N1CCc2c1ccc1[nH]c(C(=O)NC(=O)[O-])cc21
InChIInChI=1S/C13H12N4O4.C6H14O/c14-12(19)17-4-3-6-7-5-9(11(18)16-13(20)21)15-8(7)1-2-10(6)17;1-3-5-7-6-4-2/h1-2,5,15H,3-4H2,(H2,14,19)(H,16,18)(H,20,21);3-6H2,1-2H3/p-1
InChIKeyVXISQDSDHYGZQP-UHFFFAOYSA-M
MW389.43 g/mol
LogP1.51
Rot. Bonds5

About N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane

N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane (PubChem CID 54415851) has the molecular formula C19H25N4O5- and a molecular weight of 389.43 g/mol. Its IUPAC name is N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane.

Molecular Properties

Compound NameN-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane
PubChem CID54415851
Molecular FormulaC19H25N4O5-
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC NameN-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane
SMILESCCCOCCC.NC(=O)N1CCc2c1ccc1[nH]c(C(=O)NC(=O)[O-])cc21
InChIInChI=1S/C13H12N4O4.C6H14O/c14-12(19)17-4-3-6-7-5-9(11(18)16-13(20)21)15-8(7)1-2-10(6)17;1-3-5-7-6-4-2/h1-2,5,15H,3-4H2,(H2,14,19)(H,16,18)(H,20,21);3-6H2,1-2H3/p-1
InChIKeyVXISQDSDHYGZQP-UHFFFAOYSA-M
XLogP1.51
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane?
The IUPAC name of N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane (CID 54415851) is N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane.
What is the SMILES notation for N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane?
The canonical SMILES for N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane is CCCOCCC.NC(=O)N1CCc2c1ccc1[nH]c(C(=O)NC(=O)[O-])cc21.
What is the InChIKey of N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane?
The InChIKey is VXISQDSDHYGZQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N4O4.C6H14O/c14-12(19)17-4-3-6-7-5-9(11(18)16-13(20)21)15-8(7)1-2-10(6)17;1-3-5-7-6-4-2/h1-2,5,15H,3-4H2,(H2,14,19)(H,16,18)(H,20,21);3-6H2,1-2H3/p-1.
What are the key properties of N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane?
N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane has a molecular weight of 389.43 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)carbamate;1-propoxypropane is sourced from PubChem (CID 54415851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).