1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea

C18H22N4O — CID 118989318

IUPAC1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C18H22N4O/c1-3-19-18(23)21-12-8-14-13-5-4-6-15-17(13)11(9-20-15)7-16(14)22(2)10-12/h4-6,8-9,12,16,20H,3,7,10H2,1-2H3,(H2,19,21,23)/t12-,16+/m0/s1
InChIKeyCBXQVLYIPOWHGA-BLLLJJGKSA-N
MW310.40 g/mol
LogP2.11
Rot. Bonds2

About 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea

1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea (PubChem CID 118989318) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea
PubChem CID118989318
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C18H22N4O/c1-3-19-18(23)21-12-8-14-13-5-4-6-15-17(13)11(9-20-15)7-16(14)22(2)10-12/h4-6,8-9,12,16,20H,3,7,10H2,1-2H3,(H2,19,21,23)/t12-,16+/m0/s1
InChIKeyCBXQVLYIPOWHGA-BLLLJJGKSA-N
XLogP2.11
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea?
The IUPAC name of 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea (CID 118989318) is 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea.
What is the SMILES notation for 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea?
The canonical SMILES for 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea is CCNC(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea?
The InChIKey is CBXQVLYIPOWHGA-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-19-18(23)21-12-8-14-13-5-4-6-15-17(13)11(9-20-15)7-16(14)22(2)10-12/h4-6,8-9,12,16,20H,3,7,10H2,1-2H3,(H2,19,21,23)/t12-,16+/m0/s1.
What are the key properties of 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea?
1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea has a molecular weight of 310.40 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea is sourced from PubChem (CID 118989318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).