N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide

C20H25BrN2O — CID 92758417

IUPACN-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)N[C@@H]2CCc3[nH]c4ccc(Br)cc4c3C2)CC1
InChIInChI=1S/C20H25BrN2O/c1-12-2-4-13(5-3-12)20(24)22-15-7-9-19-17(11-15)16-10-14(21)6-8-18(16)23-19/h6,8,10,12-13,15,23H,2-5,7,9,11H2,1H3,(H,22,24)/t12?,13?,15-/m1/s1
InChIKeyBPELQZQQWMKPLI-SSDMNJCBSA-N
MW389.34 g/mol
LogP4.73
Rot. Bonds2

About N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide

N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 92758417) has the molecular formula C20H25BrN2O and a molecular weight of 389.34 g/mol. Its IUPAC name is N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID92758417
Molecular FormulaC20H25BrN2O
Molecular Weight389.34 g/mol
Exact Mass388.12
IUPAC NameN-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)N[C@@H]2CCc3[nH]c4ccc(Br)cc4c3C2)CC1
InChIInChI=1S/C20H25BrN2O/c1-12-2-4-13(5-3-12)20(24)22-15-7-9-19-17(11-15)16-10-14(21)6-8-18(16)23-19/h6,8,10,12-13,15,23H,2-5,7,9,11H2,1H3,(H,22,24)/t12?,13?,15-/m1/s1
InChIKeyBPELQZQQWMKPLI-SSDMNJCBSA-N
XLogP4.73
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide (CID 92758417) is N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)N[C@@H]2CCc3[nH]c4ccc(Br)cc4c3C2)CC1.
What is the InChIKey of N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is BPELQZQQWMKPLI-SSDMNJCBSA-N. The full InChI is InChI=1S/C20H25BrN2O/c1-12-2-4-13(5-3-12)20(24)22-15-7-9-19-17(11-15)16-10-14(21)6-8-18(16)23-19/h6,8,10,12-13,15,23H,2-5,7,9,11H2,1H3,(H,22,24)/t12?,13?,15-/m1/s1.
What are the key properties of N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide?
N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 389.34 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 92758417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).