N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide

C60H81N9O3 — CID 91313673

IUPACN-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide
SMILESCCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/3C20H27N3O/c3*1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23/h3*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24)/t3*14-,17+,19+/m000/s1
InChIKeyFAWRLNSYNTXIKF-ASGYKFDXSA-N
MW976.37 g/mol
LogP9.13
Rot. Bonds12

About N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide

N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide (PubChem CID 91313673) has the molecular formula C60H81N9O3 and a molecular weight of 976.37 g/mol. Its IUPAC name is N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide
PubChem CID91313673
Molecular FormulaC60H81N9O3
Molecular Weight976.37 g/mol
Exact Mass975.65
IUPAC NameN-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide
SMILESCCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/3C20H27N3O/c3*1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23/h3*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24)/t3*14-,17+,19+/m000/s1
InChIKeyFAWRLNSYNTXIKF-ASGYKFDXSA-N
XLogP9.13
TPSA144.39 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.37
LogP ≤ 59.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

Fce 22716
CID 125720
((8beta)-9,10-Didehydro-6-methylergolin-8-yl)(1-pyrrolidinyl)methanone
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N1,N10-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)decanediamide
CID 24881203
N1,N14-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)tetradecanediamide
CID 24881204
N1,N16-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)hexadecanediamide
CID 24881264
N1,N5-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)glutaramide
CID 24881689
N1,N11-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)undecanediamide
CID 24881752
N1,N13-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)tridecanediamide
CID 24881753
N1,N15-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)pentadecanediamide
CID 24881754
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-2-(3-isoquinolin-5-yl-propylamino)-1-methyl-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44380147
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-2-(3-isoquinolin-6-yl-propylamino)-1-methyl-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 44380478

Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide?
The IUPAC name of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide (CID 91313673) is N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide.
What is the SMILES notation for N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide?
The canonical SMILES for N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide is CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide?
The InChIKey is FAWRLNSYNTXIKF-ASGYKFDXSA-N. The full InChI is InChI=1S/3C20H27N3O/c3*1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23/h3*4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24)/t3*14-,17+,19+/m000/s1.
What are the key properties of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide?
N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide has a molecular weight of 976.37 g/mol, XLogP of 9.13, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide is sourced from PubChem (CID 91313673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).