N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide

C20H27BrN2O — CID 90677419

IUPACN-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide
SMILESC=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNC(=O)CCCC
InChIInChI=1S/C20H27BrN2O/c1-3-4-8-19(24)22-12-11-20-14(2)6-5-7-18(20)23-17-10-9-15(21)13-16(17)20/h9-10,13,18,23H,2-8,11-12H2,1H3,(H,22,24)/t18-,20-/m0/s1
InChIKeyYTIRJLZAYGFVHN-ICSRJNTNSA-N
MW391.35 g/mol
LogP4.92
Rot. Bonds6

About N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide

N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide (PubChem CID 90677419) has the molecular formula C20H27BrN2O and a molecular weight of 391.35 g/mol. Its IUPAC name is N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide.

Molecular Properties

Compound NameN-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide
PubChem CID90677419
Molecular FormulaC20H27BrN2O
Molecular Weight391.35 g/mol
Exact Mass390.13
IUPAC NameN-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide
SMILESC=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNC(=O)CCCC
InChIInChI=1S/C20H27BrN2O/c1-3-4-8-19(24)22-12-11-20-14(2)6-5-7-18(20)23-17-10-9-15(21)13-16(17)20/h9-10,13,18,23H,2-8,11-12H2,1H3,(H,22,24)/t18-,20-/m0/s1
InChIKeyYTIRJLZAYGFVHN-ICSRJNTNSA-N
XLogP4.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide?
The IUPAC name of N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide (CID 90677419) is N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide.
What is the SMILES notation for N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide?
The canonical SMILES for N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide is C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNC(=O)CCCC.
What is the InChIKey of N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide?
The InChIKey is YTIRJLZAYGFVHN-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H27BrN2O/c1-3-4-8-19(24)22-12-11-20-14(2)6-5-7-18(20)23-17-10-9-15(21)13-16(17)20/h9-10,13,18,23H,2-8,11-12H2,1H3,(H,22,24)/t18-,20-/m0/s1.
What are the key properties of N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide?
N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide has a molecular weight of 391.35 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethyl]pentanamide is sourced from PubChem (CID 90677419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).