(9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C22H28BrN3O — CID 172577857

IUPAC(9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(CC)NC(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)CC2(C)N(C)C1
InChIInChI=1S/C22H28BrN3O/c1-5-14(6-2)24-21(27)13-10-17-15-8-7-9-18-19(15)16(20(23)25-18)11-22(17,3)26(4)12-13/h7-10,13-14,25H,5-6,11-12H2,1-4H3,(H,24,27)/t13-,22?/m1/s1
InChIKeyQKQSRJQWBWOENG-BXWDTWGJSA-N
MW430.39 g/mol
LogP4.49
Rot. Bonds4

About (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 172577857) has the molecular formula C22H28BrN3O and a molecular weight of 430.39 g/mol. Its IUPAC name is (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID172577857
Molecular FormulaC22H28BrN3O
Molecular Weight430.39 g/mol
Exact Mass429.14
IUPAC Name(9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(CC)NC(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)CC2(C)N(C)C1
InChIInChI=1S/C22H28BrN3O/c1-5-14(6-2)24-21(27)13-10-17-15-8-7-9-18-19(15)16(20(23)25-18)11-22(17,3)26(4)12-13/h7-10,13-14,25H,5-6,11-12H2,1-4H3,(H,24,27)/t13-,22?/m1/s1
InChIKeyQKQSRJQWBWOENG-BXWDTWGJSA-N
XLogP4.49
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(9R)-N-butan-2-yl-5-fluoro-6a,7-dimethyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 171536881
(6aR,9R)-5-fluoro-7-methyl-N-pentan-3-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091912
(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 90251328
(2R)-2-[[(6aR,9R)-6a,7-dimethyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl]amino]-2-hydroxypropanoic acid
CID 129260616
1-chloroethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-6a,7-dimethyl-8,9-dihydro-6H-indolo[4,3-fg]quinoline-4-carboxylate
CID 169001380
9-bromo-N,N-diethyl-6,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,8,11,13-pentaene-4-carboxamide
CID 169001496
CID 172577975
CID 172577975
(6aR,9R)-5-bromo-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 67943696
(6aS,9S)-N-[(2R)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 933785
(6aR,9R)-N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydrochloride
CID 140541907
(6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091996
1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
CID 167513632

Frequently Asked Questions

What is the IUPAC name of (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 172577857) is (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CCC(CC)NC(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)CC2(C)N(C)C1.
What is the InChIKey of (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is QKQSRJQWBWOENG-BXWDTWGJSA-N. The full InChI is InChI=1S/C22H28BrN3O/c1-5-14(6-2)24-21(27)13-10-17-15-8-7-9-18-19(15)16(20(23)25-18)11-22(17,3)26(4)12-13/h7-10,13-14,25H,5-6,11-12H2,1-4H3,(H,24,27)/t13-,22?/m1/s1.
What are the key properties of (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-5-bromo-6a,7-dimethyl-N-pentan-3-yl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 172577857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).