[7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone

C30H28FN5O3 — CID 176934179

IUPAC[7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1cccnc1N1CCN(C(=O)c2cc3c(-c4cnc5ccccc5c4OC)cc(C)c(F)c3[nH]2)CC1
InChIInChI=1S/C30H28FN5O3/c1-18-15-20(22-17-33-23-8-5-4-7-19(23)28(22)39-3)21-16-24(34-27(21)26(18)31)30(37)36-13-11-35(12-14-36)29-25(38-2)9-6-10-32-29/h4-10,15-17,34H,11-14H2,1-3H3
InChIKeyCDFSNLAHCYVTIC-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.21
Rot. Bonds5

About [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone

[7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 176934179) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID176934179
Molecular FormulaC30H28FN5O3
Molecular Weight525.58 g/mol
Exact Mass525.22
IUPAC Name[7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1cccnc1N1CCN(C(=O)c2cc3c(-c4cnc5ccccc5c4OC)cc(C)c(F)c3[nH]2)CC1
InChIInChI=1S/C30H28FN5O3/c1-18-15-20(22-17-33-23-8-5-4-7-19(23)28(22)39-3)21-16-24(34-27(21)26(18)31)30(37)36-13-11-35(12-14-36)29-25(38-2)9-6-10-32-29/h4-10,15-17,34H,11-14H2,1-3H3
InChIKeyCDFSNLAHCYVTIC-UHFFFAOYSA-N
XLogP5.21
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (CID 176934179) is [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is COc1cccnc1N1CCN(C(=O)c2cc3c(-c4cnc5ccccc5c4OC)cc(C)c(F)c3[nH]2)CC1.
What is the InChIKey of [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is CDFSNLAHCYVTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-18-15-20(22-17-33-23-8-5-4-7-19(23)28(22)39-3)21-16-24(34-27(21)26(18)31)30(37)36-13-11-35(12-14-36)29-25(38-2)9-6-10-32-29/h4-10,15-17,34H,11-14H2,1-3H3.
What are the key properties of [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
[7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 525.58 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-4-(4-methoxyquinolin-3-yl)-6-methyl-1H-indol-2-yl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 176934179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).