N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide

C30H36Cl2N4O4S — CID 11643006

IUPACN-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H36Cl2N4O4S/c1-41(39,40)34-23-4-6-28-24(17-23)25(18-33-28)21-8-12-35(13-9-21)29(19-37)22-10-14-36(15-11-22)30(38)7-3-20-2-5-26(31)27(32)16-20/h2-7,16-18,21-22,29,33-34,37H,8-15,19H2,1H3/b7-3+
InChIKeyNSPIJDJLOBXXMH-XVNBXDOJSA-N
MW619.62 g/mol
LogP5.34
Rot. Bonds8

About N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide

N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide (PubChem CID 11643006) has the molecular formula C30H36Cl2N4O4S and a molecular weight of 619.62 g/mol. Its IUPAC name is N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
PubChem CID11643006
Molecular FormulaC30H36Cl2N4O4S
Molecular Weight619.62 g/mol
Exact Mass618.18
IUPAC NameN-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H36Cl2N4O4S/c1-41(39,40)34-23-4-6-28-24(17-23)25(18-33-28)21-8-12-35(13-9-21)29(19-37)22-10-14-36(15-11-22)30(38)7-3-20-2-5-26(31)27(32)16-20/h2-7,16-18,21-22,29,33-34,37H,8-15,19H2,1H3/b7-3+
InChIKeyNSPIJDJLOBXXMH-XVNBXDOJSA-N
XLogP5.34
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide (CID 11643006) is N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1.
What is the InChIKey of N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?
The InChIKey is NSPIJDJLOBXXMH-XVNBXDOJSA-N. The full InChI is InChI=1S/C30H36Cl2N4O4S/c1-41(39,40)34-23-4-6-28-24(17-23)25(18-33-28)21-8-12-35(13-9-21)29(19-37)22-10-14-36(15-11-22)30(38)7-3-20-2-5-26(31)27(32)16-20/h2-7,16-18,21-22,29,33-34,37H,8-15,19H2,1H3/b7-3+.
What are the key properties of N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?
N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide has a molecular weight of 619.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[1-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 11643006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).