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

C31H32N2O3 — CID 10254584

IUPAC4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILESCC(C)Oc1cc2c(cc1C(C)C)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2
InChIInChI=1S/C31H32N2O3/c1-19(2)26-14-24-11-12-25-28(22-7-9-23(10-8-22)31(34)35)18-33(17-21-6-5-13-32-16-21)30(25)27(24)15-29(26)36-20(3)4/h5-10,13-16,18-20H,11-12,17H2,1-4H3,(H,34,35)
InChIKeyHYONGUJADYPJRF-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.97
Rot. Bonds7

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

4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid (PubChem CID 10254584) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
PubChem CID10254584
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILESCC(C)Oc1cc2c(cc1C(C)C)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2
InChIInChI=1S/C31H32N2O3/c1-19(2)26-14-24-11-12-25-28(22-7-9-23(10-8-22)31(34)35)18-33(17-21-6-5-13-32-16-21)30(25)27(24)15-29(26)36-20(3)4/h5-10,13-16,18-20H,11-12,17H2,1-4H3,(H,34,35)
InChIKeyHYONGUJADYPJRF-UHFFFAOYSA-N
XLogP6.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
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iptacopan hydrochloride anhydrous
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US9682968, Example-21a
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(1-(2-Morpholin-4-ylethyl)indol-3-yl)-4-methoxynaphthalen-1-ylmethanone
CID 10319620
2-{2-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-yl]-ethoxy}-benzoic acid
CID 9802248
3-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 9889247
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CID 9889248

Frequently Asked Questions

What is the IUPAC name of 4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid (CID 10254584) is 4-[7-propan-2-yl-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-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid is CC(C)Oc1cc2c(cc1C(C)C)CCc1c(-c3ccc(C(=O)O)cc3)cn(Cc3cccnc3)c1-2.
What is the InChIKey of 4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
The InChIKey is HYONGUJADYPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-19(2)26-14-24-11-12-25-28(22-7-9-23(10-8-22)31(34)35)18-33(17-21-6-5-13-32-16-21)30(25)27(24)15-29(26)36-20(3)4/h5-10,13-16,18-20H,11-12,17H2,1-4H3,(H,34,35).
What are the key properties of 4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid?
4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid has a molecular weight of 480.61 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10254584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).