[2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid

C22H24N4O5 — CID 123227806

IUPAC[2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid
SMILESCc1c(NC(=O)O)cccc1C(C[N+](=O)[O-])c1c[nH]c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C22H24N4O5/c1-14-16(3-2-4-20(14)24-22(27)28)19(13-26(29)30)18-12-23-21-11-15(5-6-17(18)21)25-7-9-31-10-8-25/h2-6,11-12,19,23-24H,7-10,13H2,1H3,(H,27,28)
InChIKeyUXRARWLPJWTTRC-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.81
Rot. Bonds6

About [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid

[2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid (PubChem CID 123227806) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid
PubChem CID123227806
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name[2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid
SMILESCc1c(NC(=O)O)cccc1C(C[N+](=O)[O-])c1c[nH]c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C22H24N4O5/c1-14-16(3-2-4-20(14)24-22(27)28)19(13-26(29)30)18-12-23-21-11-15(5-6-17(18)21)25-7-9-31-10-8-25/h2-6,11-12,19,23-24H,7-10,13H2,1H3,(H,27,28)
InChIKeyUXRARWLPJWTTRC-UHFFFAOYSA-N
XLogP3.81
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid?
The IUPAC name of [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid (CID 123227806) is [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid.
What is the SMILES notation for [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid?
The canonical SMILES for [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid is Cc1c(NC(=O)O)cccc1C(C[N+](=O)[O-])c1c[nH]c2cc(N3CCOCC3)ccc12.
What is the InChIKey of [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid?
The InChIKey is UXRARWLPJWTTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-14-16(3-2-4-20(14)24-22(27)28)19(13-26(29)30)18-12-23-21-11-15(5-6-17(18)21)25-7-9-31-10-8-25/h2-6,11-12,19,23-24H,7-10,13H2,1H3,(H,27,28).
What are the key properties of [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid?
[2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid has a molecular weight of 424.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[1-(6-morpholin-4-yl-1H-indol-3-yl)-2-nitroethyl]phenyl]carbamic acid is sourced from PubChem (CID 123227806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).