(3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine

C20H21BrN4O2 — CID 20649401

IUPAC(3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine
SMILESCC(N[C@H]1Cc2c([nH]c3ccc(Br)cc23)CC1N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21BrN4O2/c1-11(12-2-5-14(6-3-12)25(26)27)23-20-9-16-15-8-13(21)4-7-18(15)24-19(16)10-17(20)22/h2-8,11,17,20,23-24H,9-10,22H2,1H3/t11?,17?,20-/m0/s1
InChIKeyCTZJBADFQZPTLT-KDXZMPPXSA-N
MW429.32 g/mol
LogP3.98
Rot. Bonds4

About (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine

(3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine (PubChem CID 20649401) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine.

Molecular Properties

Compound Name(3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine
PubChem CID20649401
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name(3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine
SMILESCC(N[C@H]1Cc2c([nH]c3ccc(Br)cc23)CC1N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21BrN4O2/c1-11(12-2-5-14(6-3-12)25(26)27)23-20-9-16-15-8-13(21)4-7-18(15)24-19(16)10-17(20)22/h2-8,11,17,20,23-24H,9-10,22H2,1H3/t11?,17?,20-/m0/s1
InChIKeyCTZJBADFQZPTLT-KDXZMPPXSA-N
XLogP3.98
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine?
The IUPAC name of (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine (CID 20649401) is (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine.
What is the SMILES notation for (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine?
The canonical SMILES for (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine is CC(N[C@H]1Cc2c([nH]c3ccc(Br)cc23)CC1N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine?
The InChIKey is CTZJBADFQZPTLT-KDXZMPPXSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-11(12-2-5-14(6-3-12)25(26)27)23-20-9-16-15-8-13(21)4-7-18(15)24-19(16)10-17(20)22/h2-8,11,17,20,23-24H,9-10,22H2,1H3/t11?,17?,20-/m0/s1.
What are the key properties of (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine?
(3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine has a molecular weight of 429.32 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-bromo-3-N-[1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-2,3-diamine is sourced from PubChem (CID 20649401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).