5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde

C31H38N4O5S — CID 174730609

IUPAC5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde
SMILESC=CC(c1ccc2c(ccn2C)c1)S(=O)(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)C(C)(C)C2C=O)CC1
InChIInChI=1S/C31H38N4O5S/c1-7-28(22-8-10-25-21(18-22)12-15-33(25)4)41(37,38)34-16-13-24(14-17-34)35-29(20-36)31(2,3)30(32-35)23-9-11-26(39-5)27(19-23)40-6/h7-12,15,18-20,24,28-29H,1,13-14,16-17H2,2-6H3
InChIKeyXUHUECATEIJPMQ-UHFFFAOYSA-N
MW578.74 g/mol
LogP4.53
Rot. Bonds9

About 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde

5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde (PubChem CID 174730609) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde
PubChem CID174730609
Molecular FormulaC31H38N4O5S
Molecular Weight578.74 g/mol
Exact Mass578.26
IUPAC Name5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde
SMILESC=CC(c1ccc2c(ccn2C)c1)S(=O)(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)C(C)(C)C2C=O)CC1
InChIInChI=1S/C31H38N4O5S/c1-7-28(22-8-10-25-21(18-22)12-15-33(25)4)41(37,38)34-16-13-24(14-17-34)35-29(20-36)31(2,3)30(32-35)23-9-11-26(39-5)27(19-23)40-6/h7-12,15,18-20,24,28-29H,1,13-14,16-17H2,2-6H3
InChIKeyXUHUECATEIJPMQ-UHFFFAOYSA-N
XLogP4.53
TPSA93.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde (CID 174730609) is 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde is C=CC(c1ccc2c(ccn2C)c1)S(=O)(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)C(C)(C)C2C=O)CC1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde?
The InChIKey is XUHUECATEIJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-7-28(22-8-10-25-21(18-22)12-15-33(25)4)41(37,38)34-16-13-24(14-17-34)35-29(20-36)31(2,3)30(32-35)23-9-11-26(39-5)27(19-23)40-6/h7-12,15,18-20,24,28-29H,1,13-14,16-17H2,2-6H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde?
5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde has a molecular weight of 578.74 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4,4-dimethyl-2-[1-[1-(1-methylindol-5-yl)prop-2-enylsulfonyl]piperidin-4-yl]-3H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 174730609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).