4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid

C29H28N2O3 — CID 10456536

IUPAC4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILESCc1cc2c(cc1OC(C)C)-c1c(c(-c3ccc(C(=O)O)cc3)cn1Cc1cccnc1)CC2
InChIInChI=1S/C29H28N2O3/c1-18(2)34-27-14-25-23(13-19(27)3)10-11-24-26(21-6-8-22(9-7-21)29(32)33)17-31(28(24)25)16-20-5-4-12-30-15-20/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,32,33)
InChIKeyIFWAOVIGNXOBAK-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.16
Rot. Bonds6

About 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid

4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid (PubChem CID 10456536) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
PubChem CID10456536
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILESCc1cc2c(cc1OC(C)C)-c1c(c(-c3ccc(C(=O)O)cc3)cn1Cc1cccnc1)CC2
InChIInChI=1S/C29H28N2O3/c1-18(2)34-27-14-25-23(13-19(27)3)10-11-24-26(21-6-8-22(9-7-21)29(32)33)17-31(28(24)25)16-20-5-4-12-30-15-20/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,32,33)
InChIKeyIFWAOVIGNXOBAK-UHFFFAOYSA-N
XLogP6.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid (CID 10456536) is 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid is Cc1cc2c(cc1OC(C)C)-c1c(c(-c3ccc(C(=O)O)cc3)cn1Cc1cccnc1)CC2.
What is the InChIKey of 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
The InChIKey is IFWAOVIGNXOBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-18(2)34-27-14-25-23(13-19(27)3)10-11-24-26(21-6-8-22(9-7-21)29(32)33)17-31(28(24)25)16-20-5-4-12-30-15-20/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,32,33).
What are the key properties of 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid has a molecular weight of 452.55 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10456536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).