3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol

C21H21N5O2 — CID 58382067

IUPAC3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(CCCO)n43)[nH]1)cn2C
InChIInChI=1S/C21H21N5O2/c1-25-12-16(15-8-14(28-2)5-6-18(15)25)17-9-19-21(24-17)23-11-13-10-22-20(26(13)19)4-3-7-27/h5-6,8-12,24,27H,3-4,7H2,1-2H3
InChIKeyJGNSJOQAVVCECI-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.30
Rot. Bonds5

About 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol

3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol (PubChem CID 58382067) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol
PubChem CID58382067
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(CCCO)n43)[nH]1)cn2C
InChIInChI=1S/C21H21N5O2/c1-25-12-16(15-8-14(28-2)5-6-18(15)25)17-9-19-21(24-17)23-11-13-10-22-20(26(13)19)4-3-7-27/h5-6,8-12,24,27H,3-4,7H2,1-2H3
InChIKeyJGNSJOQAVVCECI-UHFFFAOYSA-N
XLogP3.30
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58009972
4-(5-methoxy-1-methylindol-3-yl)-12-(oxan-4-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58382139
4-(5-methoxy-1-methylindol-3-yl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58382433
3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]oxypropan-1-ol
CID 22477387
6-(5-methoxy-1-methylindol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-2-carbaldehyde
CID 123443949
tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate
CID 58382389
5-methoxy-1-methyl-3-(1-methyl-2-methylsulfonyl-4H-pyrrolo[2,3-d]imidazol-5-yl)indole
CID 142199899
2-(5-methoxy-1-methylindol-3-yl)-N-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 22477297
3-(6-methoxy-1-methylindol-3-yl)propan-1-ol
CID 82278635
5-methoxy-1-methyl-3-(1H-pyrrol-2-yl)indole
CID 69300712
4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58382180
5-(5-methoxy-1-methylindol-3-yl)-1-methylpyrazole-3-carboxylic acid
CID 115108277

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol?
The IUPAC name of 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol (CID 58382067) is 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol?
The canonical SMILES for 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol is COc1ccc2c(c1)c(-c1cc3c(ncc4cnc(CCCO)n43)[nH]1)cn2C.
What is the InChIKey of 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol?
The InChIKey is JGNSJOQAVVCECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-25-12-16(15-8-14(28-2)5-6-18(15)25)17-9-19-21(24-17)23-11-13-10-22-20(26(13)19)4-3-7-27/h5-6,8-12,24,27H,3-4,7H2,1-2H3.
What are the key properties of 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol?
3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol has a molecular weight of 375.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxy-1-methylindol-3-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propan-1-ol is sourced from PubChem (CID 58382067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).