N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide

C28H30ClF2N5O4S — CID 165163972

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide
SMILESCC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(N3CCCS3(=O)=O)C21
InChIInChI=1S/C28H30ClF2N5O4S/c1-16(2)36-25-21(20-8-9-24(26(20)36)35-12-3-13-41(35,38)39)14-17(15-22(25)23-10-11-32-34-23)27(37)33-18-4-6-19(7-5-18)40-28(29,30)31/h4-7,10-11,14-16,20,24,26H,3,8-9,12-13H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyOWNYEYPACPIMEK-UHFFFAOYSA-N
MW606.10 g/mol
LogP5.38
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide (PubChem CID 165163972) has the molecular formula C28H30ClF2N5O4S and a molecular weight of 606.10 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide
PubChem CID165163972
Molecular FormulaC28H30ClF2N5O4S
Molecular Weight606.10 g/mol
Exact Mass605.17
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide
SMILESCC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(N3CCCS3(=O)=O)C21
InChIInChI=1S/C28H30ClF2N5O4S/c1-16(2)36-25-21(20-8-9-24(26(20)36)35-12-3-13-41(35,38)39)14-17(15-22(25)23-10-11-32-34-23)27(37)33-18-4-6-19(7-5-18)40-28(29,30)31/h4-7,10-11,14-16,20,24,26H,3,8-9,12-13H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyOWNYEYPACPIMEK-UHFFFAOYSA-N
XLogP5.38
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.10
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide (CID 165163972) is N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide is CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(N3CCCS3(=O)=O)C21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?
The InChIKey is OWNYEYPACPIMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O4S/c1-16(2)36-25-21(20-8-9-24(26(20)36)35-12-3-13-41(35,38)39)14-17(15-22(25)23-10-11-32-34-23)27(37)33-18-4-6-19(7-5-18)40-28(29,30)31/h4-7,10-11,14-16,20,24,26H,3,8-9,12-13H2,1-2H3,(H,32,34)(H,33,37).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide has a molecular weight of 606.10 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide is sourced from PubChem (CID 165163972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).